diff --git a/input/thermo/libraries/surfaceThermoPt111.py b/input/thermo/libraries/surfaceThermoPt111.py index 06bf8bff8a..edf7153fb3 100755 --- a/input/thermo/libraries/surfaceThermoPt111.py +++ b/input/thermo/libraries/surfaceThermoPt111.py @@ -1,3 +1,4 @@ + #!/usr/bin/env python # encoding: utf-8 @@ -11,23 +12,26 @@ The computational methods for the extension are explained in detail in https://doi.org/10.1021/acscatal.2c03378. If you use this database in your work, please cite the publications mentioned above. Note: X indicates a bond to the surface. It is always on the left hand site of an atom that is bonded to the surface e.g. XCCH2 it means that C is bonded to the surface. If the X is on the right hand side and at the end of a label, it means that this species is physisorbed. + +-Updated by Kirk Badger at Brown University in 2026. All existing species are now computed with a consistant set of DFT settings in Quantum espresso. +Additionally, many new nitrogen containing species are added. There are now 74 nitrogen containing adsorbates with up to 5 heavy atoms. """ entry( index = 1, label = "vacant", molecule = -""" -1 X u0 p0 c0 -""", + """ + 1 X u0 p0 c0 + """, thermo = NASA( polynomials = [ NASAPolynomial(coeffs=[ - 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), + 0, 0, 0, 0, + 0, 0, 0], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ - 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), + 0, 0, 0, 0, + 0, 0, 0], Tmin=(1000.0,'K'), Tmax=(3000.0, 'K')), ], Tmin = (298.0, 'K'), Tmax = (3000.0, 'K'), @@ -35,29 +39,36 @@ metal = "Pt", facet = "111", ) - entry( index = 2, - label = "XH", - molecule = + label = "XOC(OH)O", + molecule = """ -1 X u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} """, thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[-2.07570125E+00, 1.73580835E-02, -2.60920784E-05, 1.89282268E-08, -5.38835643E-12, -3.16618959E+03, 8.15361518E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[2.72248139E+00, -1.06817206E-03, 1.98653790E-06, -1.12048461E-09, 2.09811636E-13, -4.21823896E+03, -1.53207470E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + polynomials = [ + NASAPolynomial(coeffs=[1.0132778475072701, 0.03262763570826161, -3.706098829519851e-05, 2.096041512034588e-08, -4.666933663368346e-12, -81868.85738269931, -4.753586717239662], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.852353741526818, -0.005708248771628979, 1.0285808664489898e-05, -5.5671600419076475e-09, 1.0106531250678213e-12, -84825.88025712688, -64.4494113654015], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.481 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", @@ -65,29 +76,35 @@ entry( index = 3, - label = "H2X", - molecule = + label = "OHXCXNH", + molecule = """ -1 X u0 p0 c0 -2 H u0 p0 c0 {3,S} -3 H u0 p0 c0 {2,S} +1 X u0 p0 c0 {5,D} +2 X u0 p0 c0 {6,S} +3 H u0 p0 c0 {4,S} +4 O u0 p2 c0 {3,S} {5,S} +5 C u0 p0 c0 {1,D} {4,S} {6,S} +6 N u0 p1 c0 {2,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} """, thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[3.86406413E+00, 7.53456449E-04, -1.65571442E-06, 1.55223217E-09, -4.46782260E-13, -1.68927505E+03, -8.85806531E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[4.06879652E+00, -4.95806734E-04, 6.59234335E-07, -1.72597715E-10, 7.62965383E-15, -1.70070035E+03, -9.71917749E+00], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + polynomials = [ + NASAPolynomial(coeffs=[-0.05960797334289609, 0.03493563179785079, -4.398561818752676e-05, 2.8727549381806642e-08, -7.522184645376874e-12, -33076.98809639828, -0.9051605772428148], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.07287735885974, -0.006643054324028648, 1.1791965140297656e-05, -6.237700413870547e-09, 1.111682612152697e-12, -35998.11914618929, -61.52688926912836], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.051 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow - The two lowest frequencies, 12.0 and 12.0 cm-1, where replaced by the 2D gas model. +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", @@ -95,71 +112,41 @@ entry( index = 4, - label = "H2OX", - molecule = + label = "XNH2", + molecule = """ -1 X u0 p0 c0 -2 O u0 p2 c0 {3,S} {4,S} +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[2.72971388E+00, 8.71051652E-03, -1.29131826E-05, 1.07295000E-08, -3.39433689E-12, - -3.26126997E+04, -6.04479516E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[5.85496280E+00, -3.28847412E-03, 5.56990501E-06, -2.73008086E-09, 4.55898028E-13, - -3.33046343E+04, -2.13518349E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.877926926018985, 0.028356310536416594, -4.27751405595965e-05, 3.274077611649272e-08, -9.758152617596373e-12, -4150.188150059024, 6.329231873570521], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[6.669218379280845, -0.004662997136616308, 8.163992478800666e-06, -4.22273875388183e-09, 7.383915821140929e-13, -6025.820753989913, -35.465579501976876], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.189 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 62.1 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", -) +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow -entry( - index = 5, - label = "XOH", - molecule = -""" -1 X u0 p0 c0 {2,S} -2 O u0 p2 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[1.42359828E+00, 1.57830409E-02, -2.91659307E-05, 2.50432531E-08, -8.04088046E-12, - -1.89993029E+04, -3.15230478E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[5.03574444E+00, -1.34422013E-03, 2.25915779E-06, -1.08547653E-09, 1.77875516E-13, - -1.96344169E+04, -2.00345222E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -1.628 eV. - """, - metal="Pt", - facet="111", + metal = "Pt", + facet = "111", ) entry( - index = 6, + index = 5, label = "HOOHX", - molecule = + molecule = """ 1 X u0 p0 c0 2 O u0 p2 c0 {3,S} {4,S} @@ -167,2548 +154,2188 @@ 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {3,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[2.96560716E+00, 1.33978369E-02, -1.34293557E-05, 7.12175948E-09, -1.41063029E-12, - -2.52496080E+04, -6.15466087E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[8.63537655E+00, -4.64148419E-03, 8.09255957E-06, -4.16762137E-09, 7.26386983E-13, - -2.66787468E+04, -3.48128042E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.9656054071710813, 0.013397842441605466, -1.3429359698879124e-05, 7.121759804634978e-09, -1.4106305661109214e-12, -25249.607692800135, -6.1546523686721635], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.635376251400526, -0.004641483777463747, 8.092559149386185e-06, -4.167621187144764e-09, 7.263869522432795e-13, -26678.746632642647, -34.81280243590919], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.285 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 47.7 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", -) +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow -entry( - index = 7, - label = "XOXO", - molecule = -""" -1 X u0 p0 c0 {3,S} -2 X u0 p0 c0 {4,S} -3 O u0 p2 c0 {1,S} {4,S} -4 O u0 p2 c0 {2,S} {3,S} +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 47.7,where replaced by the 2D gas model. """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[9.67032554E-01, 2.01073426E-02, -3.43087565E-05, 2.75767553E-08, -8.53056861E-12, - -1.38224268E+04, -5.63546035E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[5.80193269E+00, -7.29910156E-04, 1.37020436E-06, -7.76162799E-10, 1.45741297E-13, - -1.47787200E+04, -2.87540997E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.232 eV. - """, - metal="Pt", - facet="111", + metal = "Pt", + facet = "111", ) entry( - index = 8, - label = "XOOH", - molecule = + index = 6, + label = "H2C(OH)OHX", + molecule = """ -1 X u0 p0 c0 {2,S} -2 O u0 p2 c0 {1,S} {3,S} -3 O u0 p2 c0 {2,S} {4,S} -4 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[2.72534279E+00, 1.42651752E-02, -2.21410322E-05, 1.71597713E-08, -5.14814406E-12, - -1.59330066E+04, -5.88006622E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[6.85340011E+00, -2.06281219E-03, 3.57770248E-06, -1.82187965E-09, 3.14702407E-13, - -1.68171383E+04, -2.59655505E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.9262932796121506, 0.023921004692768495, -1.1102918161626347e-05, -3.2747211975357822e-09, 3.464924139989679e-12, -54718.40712069657, -0.7623442713754827], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.909721596928078, -0.011497684020644824, 2.0325676143003355e-05, -1.0702604898194835e-08, 1.899473932116419e-12, -58298.62821610965, -67.87697442298094], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -1.205 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 12.0 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", -) +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow -entry( - index = 9, - label = "XO", - molecule = -""" -1 X u0 p0 c0 {2,D} -2 O u0 p2 c0 {1,D} +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-2.94475701E-01, 1.44162624E-02, -2.61322704E-05, 2.19005957E-08, -6.98019420E-12, - -1.64619234E+04, -1.99445623E-01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[2.90244691E+00, -3.38584457E-04, 6.43372619E-07, -3.66326660E-10, 6.90093884E-14, - -1.70497471E+04, -1.52559728E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -4.101 eV. - """, - metal="Pt", - facet="111", + metal = "Pt", + facet = "111", ) entry( - index = 10, - label = "XONH2", - molecule = + index = 7, + label = "XCHNH", + molecule = """ -1 X u0 p0 c0 {3,S} -2 N u0 p1 c0 {3,S} {4,S} {5,S} -3 O u0 p2 c0 {1,S} {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[2.40658689E+00, 1.61838708E-02, -1.58074626E-05, 8.48925729E-09, -1.83038307E-12, -8.83680682E+03, -7.56970401E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[9.42636683E+00, -5.74378741E-03, 1.01435819E-05, -5.32742710E-09, 9.43135142E-13, -1.06436383E+04, -4.31963080E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-0.29622369517212804, 0.02186183598379325, -2.384164195327169e-05, 1.4095782512041287e-08, -3.388227788601993e-12, -307.69848341857636, 6.207209502509924], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.412935045586693, -0.006234434296823646, 1.1089336157187554e-05, -5.8875825683398205e-09, 1.0512707211779502e-12, -2504.439885882741, -37.771499473057574], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (298.0, 'K'), - Tmax = (2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). - Based on DFT calculations by Jelena Jelic at KIT. - DFT binding energy: -0.698 eV. - Linear scaling parameters: ref_adatom_O = -3.586 eV, psi = 1.09537 eV, gamma_O(X) = 0.500.""", +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 35.45 and 72.61,where replaced by the 2D gas model. +""", metal = "Pt", facet = "111", ) entry( - index = 11, - label = "XOCH3", - molecule = + index = 8, + label = "CHCCH3X", + molecule = """ -1 X u0 p0 c0 {3,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 O u0 p2 c0 {1,S} {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[1.63812716E+00, 1.12365450E-02, 3.66483568E-06, -1.11206508E-08, 4.85717369E-12, - -2.00034033E+04, -2.01845704E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.02529575E+01, -9.48030603E-03, 1.69012340E-05, -9.01198807E-09, 1.61413339E-12, - -2.25504985E+04, -4.73210723E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.498039395513927, 0.02876142959338943, -2.6886230574547702e-05, 1.5278328810911775e-08, -3.7822969755660525e-12, 12427.296603362576, -1.115199210254696], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.832716581032793, -0.012370316735123905, 2.1968656798661015e-05, -1.1633963119097557e-08, 2.0721767242290296e-12, 8930.708366907456, -69.01643773841533], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -1.800 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 12.0 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 51.8 and 63.4,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", ) entry( - index = 12, - label = "NH3X", - molecule = + index = 9, + label = "CH3CH3X", + molecule = """ 1 X u0 p0 c0 -2 N u0 p1 c0 {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[1.26649646E+00, 1.55568482E-02, -1.53870992E-05, 9.37471380E-09, -2.38642960E-12, -1.64261453E+04, -6.01132686E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[8.40711296E+00, -7.17041450E-03, 1.25155610E-05, -6.45276953E-09, 1.12503976E-12, -1.82494402E+04, -4.21630651E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[2.213713160033383, 0.012214685594674946, 1.9068661894472453e-05, -2.864543322553431e-08, 1.1057901204485512e-11, -14755.776378355653, -3.3273177063493993], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[15.869139569199708, -0.017678330250800806, 3.144153088580285e-05, -1.6706169144493843e-08, 2.983357568424075e-12, -18958.891821608733, -75.9101990058744], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 77.2,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) - - - entry( - index = 13, - label = "XNH2", - molecule = + index = 10, + label = "CH2CCH2X", + molecule = """ -1 X u0 p0 c0 {2,S} -2 N u0 p1 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-1.68683351E+00, 2.75922515E-02, -4.14854132E-05, 3.17263192E-08, -9.45139106E-12, -5.51543761E+03, 5.54478134E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[6.67857188E+00, -4.64649516E-03, 8.13392070E-06, -4.20647801E-09, 7.35413581E-13, -7.35540924E+03, -3.53814142E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[0.34654650041428675, 0.03320905703864805, -3.2298783640762634e-05, 1.775211080758764e-08, -4.033797332052941e-12, 11087.367711463452, 3.5866883402052956], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.940331279459487, -0.012270992404015326, 2.181434471467754e-05, -1.1572974866788502e-08, 2.064424650501198e-12, 7307.525224019753, -70.54964718014321], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) - - - entry( - index = 14, - label = "XNH", - molecule = + index = 11, + label = "XCO", + molecule = """ -1 X u0 p0 c0 {2,D} -2 N u0 p1 c0 {1,D} {3,S} -3 H u0 p0 c0 {2,S} +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-2.48224400E+00, 2.82345408E-02, -4.66490972E-05, 3.70598066E-08, -1.13098836E-11, -2.29208288E+03, 8.90436077E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[4.83977257E+00, -2.42910205E-03, 4.29032605E-06, -2.24389383E-09, 3.96019825E-13, -3.77734136E+03, -2.63056490E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[1.4289481587352657, 0.014037456723454458, -2.2117896236237133e-05, 1.7865958457623618e-08, -5.714789886892594e-12, -34568.84808018981, -7.782646256934949], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[5.486559647703558, -0.00168118059681464, 3.0902981422652133e-06, -1.7118642066550138e-09, 3.1586423018449393e-13, -35481.5475258701, -27.67881595007271], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 15, - label = "XN", - molecule = + index = 12, + label = "HXNO", + molecule = """ -1 X u0 p0 c0 {2,T} -2 N u0 p1 c0 {1,T} +1 X u0 p0 c0 {3,D} +2 H u0 p0 c0 {3,S} +3 N u0 p0 c+1 {1,D} {2,S} {4,S} +4 O u0 p3 c-1 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-9.01053696E-01, 1.67418703E-02, -2.99446321E-05, 2.48569572E-08, -7.86679055E-12, 4.02442385E+03, 2.42210436E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[2.87789138E+00, -4.32398854E-04, 8.18927225E-07, -4.65749702E-10, 8.76810847E-14, 3.31787597E+03, -1.54371496E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[1.2935505382252128, 0.012551191160360839, -1.3054242917055773e-05, 7.661612183129024e-09, -1.921552545928318e-12, -7757.384147573244, -0.23896532416154947], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[6.516819543448202, -0.0038395525506032405, 6.878333551808847e-06, -3.6890043667521256e-09, 6.639622408293043e-13, -9108.922273483637, -26.758413738731676], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 38.5 and 75.09,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) - - entry( - index = 16, - label = "H2NOHX", - molecule = + index = 13, + label = "XCHO", + molecule = """ -1 X u0 p0 c0 -2 N u0 p1 c0 {3,S} {4,S} {5,S} -3 O u0 p2 c0 {2,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[1.77842608E+00, 2.05671374E-02, -1.74252803E-05, 7.17524150E-09, -8.36684888E-13, -1.71762202E+04, -8.15052180E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.12404065E+01, -8.00170975E-03, 1.40653401E-05, -7.33745625E-09, 1.29225915E-12, -1.96482649E+04, -5.63827002E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[1.3392481057648244, 0.015618794389118649, -1.7870610017897385e-05, 1.1610337082344122e-08, -3.208276115046275e-12, -28040.194800710186, -4.2782220447906925], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.472497740458118, -0.004256517883059183, 7.672396878603892e-06, -4.150940287875143e-09, 7.520569961562541e-13, -29601.871211167345, -35.277724916625566], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - - entry( - index = 17, - label = "HNOX", - molecule = + index = 14, + label = "XCH2XO", + molecule = """ -1 X u0 p0 c0 -2 N u0 p1 c0 {3,D} {4,S} -3 O u0 p2 c0 {2,D} -4 H u0 p0 c0 {2,S} +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 O u0 p2 c0 {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[2.00594755E+00, 1.39765053E-02, -1.58327905E-05, 1.01144562E-08, -2.73396583E-12, -9.11247945E+03, -9.00761737E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[7.51550204E+00, -3.85818708E-03, 6.91666854E-06, -3.71238590E-09, 6.68555177E-13, -1.05116344E+04, -3.68479915E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[0.3361010584116576, 0.022648346333239897, -2.3923922299082424e-05, 1.3725658402572206e-08, -3.2403205780927193e-12, -21398.53104715968, -1.8821437505641407], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.524883304404398, -0.00650732351743055, 1.1658610116104154e-05, -6.256799079108611e-09, 1.1264920930792274e-12, -23748.070670026907, -48.422483181893384], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - - - - entry( - index = 18, - label = "XNHOH", - molecule = + index = 15, + label = "XCH", + molecule = """ -1 X u0 p0 c0 {2,S} -2 N u0 p1 c0 {1,S} {3,S} {4,S} -3 O u0 p2 c0 {2,S} {5,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-1.91726642E-01, 2.87625245E-02, -3.85964644E-05, 2.70752236E-08, -7.56607277E-12, -1.28089412E+04, -1.06406638E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[9.46443650E+00, -5.63793064E-03, 9.97075747E-06, -5.24307452E-09, 9.29295506E-13, -1.50734498E+04, -4.90007101E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-2.668054071556987, 0.02906936052545507, -4.8265363884475096e-05, 3.875892627442114e-08, -1.1974939840756911e-11, -2918.1547419027193, 9.729432728113348], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[4.904296267990244, -0.0026386471764010657, 4.717289404373525e-06, -2.5126685290206794e-09, 4.49659036145192e-13, -4464.406734658055, -26.710780698175974], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - entry( - index = 19, - label = "XNO", - molecule = + index = 16, + label = "CH2NHX", + molecule = """ -1 X u0 p0 c0 {2,S} -2 N u0 p1 c0 {1,S} {3,D} -3 O u0 p2 c0 {2,D} +1 X u0 p0 c0 +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 N u0 p1 c0 {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[2.08032033E+00, 1.13543809E-02, -1.61218930E-05, 1.18314707E-08, -3.52383574E-12, -1.45958691E+04, -1.00414212E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[5.61097138E+00, -1.36654402E-03, 2.52185828E-06, -1.40698162E-09, 2.61139197E-13, -1.54280233E+04, -2.75646716E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[0.339064957333164, 0.017984789974791308, -8.00999739794076e-06, -2.618487350352363e-09, 2.589055391050799e-12, 3058.7380141247513, 4.139062173736705], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.264096660326569, -0.009024670360010046, 1.603007829987153e-05, -8.50179159057831e-09, 1.516712565272404e-12, 310.37253780675564, -47.2020183609326], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 57.54 and 70.14,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) - - -#entry( -# index = 20, -# label = "XNXO", -# molecule = -#""" -#1 X u0 p0 c0 {3,D} -#2 X u0 p0 c0 {4,S} -#3 N u0 p1 c0 {1,D} {4,S} -#4 O u0 p2 c0 {2,S} {3,S} -#""", -# thermo = NASA( -# polynomials = [ -# NASAPolynomial(coeffs=[2.01597450E+00, 1.16417245E-02, -1.66451395E-05, #1.22700017E-08, -3.66343934E-12, -1.45871732E+04, -9.85062942E+00], Tmin=(298.0, 'K'), #Tmax=(1000.0, 'K')), -# NASAPolynomial(coeffs=[5.60950909E+00, -1.37182073E-03, 2.53200598E-06, #-1.41282013E-09, 2.62247587E-13, -1.54307490E+04, -2.76693956E+01], Tmin=(1000.0, 'K'), #Tmax=(2000.0, 'K')), -# ], -# Tmin = (298.0,'K'), -# Tmax = (2000.0,'K'), -# ), -# longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics #(file: ThermoPt111.py). -# Based on DFT calculations by Kirk Badger from Brown University. DFT calculations #were performed with Quantum Espresso -# using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 #supercell (1/9ML coverage) -# following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). #The following settings were applied: -# kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-#vanderbilt', mixing_mode='local-TF', -# fmax=2.5e-2. -#""", -# metal = "Pt", -# facet = "111", -#) - - - entry( - index = 21, - label = "XNOH", - molecule = + index = 17, + label = "CH2CH2X", + molecule = """ -1 X u0 p0 c0 {2,D} -2 N u0 p1 c0 {1,D} {3,S} -3 O u0 p2 c0 {2,S} {4,S} -4 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.95389784E-01, 2.47925011E-02, -3.77253864E-05, 2.85268672E-08, -8.43210571E-12, -1.14651089E+04, -4.03408333E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[7.64365269E+00, -2.92250899E-03, 5.17553049E-06, -2.72244624E-09, 4.83038069E-13, -1.30268728E+04, -3.89603306E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[1.3072036645842438, 0.01659608503634022, -1.6559439093992738e-06, -8.536435228137193e-09, 4.498174256506795e-12, -471.8477943869011, 1.009881570836706], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.18422183254375, -0.011502116906894708, 2.0395036676725923e-05, -1.0788035133151806e-08, 1.9199773506716312e-12, -3571.55249534999, -55.65810392016752], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) - - - entry( - index = 22, - label = "NH2NH2X", - molecule = + index = 18, + label = "XNXNCH3", + molecule = """ -1 X u0 p0 c0 -2 N u0 p1 c0 {3,S} {4,S} {5,S} -3 N u0 p1 c0 {2,S} {6,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,S} +3 N u0 p1 c0 {1,D} {4,S} +4 N u0 p1 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[1.53857957E+00, 1.99508487E-02, -9.00508371E-06, -1.96407580E-09, 2.36716896E-12, -4.74517414E+03, -6.94032209E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.28625708E+01, -1.12586084E-02, 1.98308833E-05, -1.03800751E-08, 1.83266704E-12, -7.86552569E+03, -6.54332505E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[1.9091569530767527, 0.021534830198183502, -9.823273489797482e-06, -2.1902815248410317e-09, 2.4632884575771012e-12, 1683.284533329737, -8.927460895917271], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.863868938314901, -0.010727738459663648, 1.9186852775258245e-05, -1.0276919774530943e-08, 1.8476571148202874e-12, -1665.3993803629037, -70.90072627641865], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - - -#entry( -# index = 23, -# label = "NHNHX", -# molecule = -#""" -#1 X u0 p0 c0 -#2 N u0 p1 c0 {3,D} {4,S} -#3 N u0 p1 c0 {2,D} {5,S} -#4 H u0 p0 c0 {2,S} -#5 H u0 p0 c0 {3,S} -#""", -# thermo = NASA( -# polynomials = [ -# NASAPolynomial(coeffs=[6.28467971E-01, 2.12301596E-02, -2.12507892E-05, #1.09499539E-08, -2.14994342E-12, 9.47120803E+03, -3.87189726E+00], Tmin=(298.0, 'K'), #Tmax=(1000.0, 'K')), -# NASAPolynomial(coeffs=[9.39084917E+00, -6.21655586E-03, 1.10453064E-05, #-5.85660437E-09, 1.04485360E-12, 7.22949955E+03, -4.82981277E+01], Tmin=(1000.0, 'K'), #Tmax=(2000.0, 'K')), -# ], -# Tmin = (298.0,'K'), -# Tmax = (2000.0,'K'), -# ), -# longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics #(file: ThermoPt111.py). -# Based on DFT calculations by Kirk Badger from Brown University. DFT calculations #were performed with Quantum Espresso -# using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 #supercell (1/9ML coverage) -# following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). #The following settings were applied: -# kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-#vanderbilt', mixing_mode='local-TF', -# fmax=2.5e-2. -#""", -# metal = "Pt", -# facet = "111", -#) - - entry( - index = 24, - label = "NNX", - molecule = + index = 19, + label = "XOXONXO", + molecule = """ -1 X u0 p0 c0 -2 N u0 p1 c0 {3,T} -3 N u0 p1 c0 {2,T} +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {5,S} +3 X u0 p0 c0 {7,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {6,S} +6 N u0 p1 c0 {4,S} {5,S} {7,S} +7 O u0 p2 c0 {3,S} {6,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.86426102E+00, 1.59701810E-04, -1.54182001E-07, 1.40267041E-09, -8.65281127E-13, -6.24425232E+03, -9.89674463E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[4.40065481E+00, -1.52892464E-03, 2.72871603E-06, -1.45274717E-09, 2.59471077E-13, -6.40839494E+03, -1.26842264E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[0.5500191363144759, 0.030684226099592187, -3.992253190972934e-05, 2.527832128135075e-08, -6.33311174031863e-12, -24858.522267304557, 4.895491072876913], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.242174539611717, -0.0029122593036831506, 5.3920077627840435e-06, -3.0311929831640128e-09, 5.661928516608506e-13, -27159.7638787358, -43.40465240510281], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow - The two lowest frequencies, 43.0 and 67.8 cm-1, where replaced by the 2D gas model. +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 71.1 and 71.28,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) - - entry( - index = 25, - label = "XNHNH2", - molecule = + index = 20, + label = "XCH2CH2OH", + molecule = """ -1 X u0 p0 c0 {2,S} -2 N u0 p1 c0 {1,S} {3,S} {4,S} -3 N u0 p1 c0 {2,S} {5,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 X u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[2.66461644E-01, 2.67741369E-02, -2.84194890E-05, 1.64033845E-08, -3.79790643E-12, 4.09029245E+03, -2.70031395E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.12042133E+01, -8.35673109E-03, 1.47411768E-05, -7.72842526E-09, 1.36635393E-12, 1.33118661E+03, -5.79522188E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-1.9451889695780322, 0.0395654328931119, -3.0393090947232115e-05, 9.792899750403322e-09, -1.9579980287692995e-13, -31871.876932829746, 13.106508558809036], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[16.78476659331341, -0.01522268158084659, 2.7096914983407928e-05, -1.4411830934704772e-08, 2.577083862658171e-12, -36874.50463078529, -82.85730670189777], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 93.4,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) - - - entry( - index = 26, - label = "XNNH", - molecule = + index = 21, + label = "XCCHCH2", + molecule = """ -1 X u0 p0 c0 {2,S} -2 N u0 p1 c0 {1,S} {3,D} -3 N u0 p1 c0 {2,D} {4,S} -4 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[1.22103579E+00, 1.79644253E-02, -2.34371466E-05, 1.65023514E-08, -4.73839371E-12, 9.06155602E+03, -6.11834584E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[7.49674610E+00, -3.79624122E-03, 6.79556929E-06, -3.63758346E-09, 6.53781468E-13, 7.54515568E+03, -3.74598405E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-1.2548024158707316, 0.037684796166005466, -3.935386042967999e-05, 2.167083364932704e-08, -4.778591670930258e-12, -2899.4776736217373, 4.101812082811877], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.93650714845121, -0.010360500448075585, 1.8520764227145175e-05, -9.908387788856631e-09, 1.7799921601873581e-12, -6776.591889855812, -72.84129128083454], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - - entry( - index = 27, - label = "XNNH2", - molecule = + index = 22, + label = "XCCH3", + molecule = """ -1 X u0 p0 c0 {2,D} -2 N u0 p1 c0 {1,D} {3,S} -3 N u0 p1 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.80356179E-01, 2.52783503E-02, -3.27366989E-05, 2.27310839E-08, -6.35400413E-12, 4.09842472E+03, -4.07614981E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[9.37986841E+00, -5.74111958E-03, 1.01400890E-05, -5.32146194E-09, 9.41711432E-13, 1.97037813E+03, -4.84438068E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[0.45723412880679587, 0.02222624102464355, -1.667214371225305e-05, 5.7213606113744865e-09, -3.993230911289944e-13, -11354.731058882413, -2.2732381499886802], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.307104591573854, -0.009366253405579311, 1.671500714924329e-05, -8.92182977096838e-09, 1.5993403971733366e-12, -14276.339695778239, -57.941171527260124], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - entry( - index = 28, - label = "XNHXNH", - molecule = + index = 23, + label = "OHXCNH2", + molecule = """ -1 X u0 p0 c0 {3,S} -2 X u0 p0 c0 {4,S} -3 N u0 p1 c0 {1,S} {4,S} {5,S} -4 N u0 p1 c0 {2,S} {3,S} {6,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} +1 X u0 p0 c0 {4,D} +2 H u0 p0 c0 {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {1,D} {3,S} {5,S} +5 N u0 p1 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[7.86412498E-01, 2.24521965E-02, -2.55965456E-05, 1.56922763E-08, -3.89271254E-12, 8.16475600E+03, -4.82239222E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[9.42387631E+00, -5.92999033E-03, 1.05099499E-05, -5.54874290E-09, 9.86534202E-13, 6.01729255E+03, -4.82984113E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-0.9101484590607176, 0.03643406385183677, -4.2297594830785964e-05, 2.6415099718036338e-08, -6.6956047343197755e-12, -40657.8757332467, 8.346388315245013], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.917016607678658, -0.009266546203339028, 1.6416408390533058e-05, -8.660232696499291e-09, 1.5391694473332586e-12, -44084.19191220122, -61.19159179726639], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 35.97 and 69.6,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) - - entry( - index = 29, - label = "XNHXN", - molecule = + index = 24, + label = "XCH2XCOH", + molecule = """ -1 X u0 p0 c0 {3,S} -2 X u0 p0 c0 {4,D} -3 N u0 p1 c0 {1,S} {4,S} {5,S} -4 N u0 p1 c0 {2,D} {3,S} -5 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {3,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,S} +8 X u0 p0 c0 {3,D} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.25798455E-01, 2.11740253E-02, -2.84950680E-05, 2.01303481E-08, -5.73390987E-12, 6.32960994E+03, -3.38749083E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[7.48527286E+00, -3.79285568E-03, 6.78994640E-06, -3.63457298E-09, 6.53403359E-13, 4.65567217E+03, -3.85034266E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-2.370078260424586, 0.04528794010589457, -5.4441980887469694e-05, 3.4322575160957935e-08, -8.711860964962503e-12, -28735.173819986532, 8.336950553327528], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.054531012395937, -0.009769436336891313, 1.7438334882380193e-05, -9.305563906976561e-09, 1.6687295030874617e-12, -32760.28345465711, -74.0554468927241], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - entry( - index = 30, - label = "XNHCH3", - molecule = + index = 25, + label = "XCHCH2CH3", + molecule = """ -1 X u0 p0 c0 {3,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 N u0 p1 c0 {1,S} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {3,D} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[7.30949680E-01, 2.14240765E-02, -8.50552090E-06, -3.50894073E-09, 2.98432806E-12, -7.10821145E+03, -3.91687810E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.30956119E+01, -1.19760255E-02, 2.12933927E-05, -1.13068226E-08, 2.01873615E-12, -1.05632050E+04, -6.79876018E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-1.6079274247270745, 0.03650728493459534, -1.730284393990231e-05, -2.6326843629503705e-09, 3.7728846009307856e-12, -7887.1997051521475, 11.71799318595686], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[18.686830596872912, -0.018861777399497785, 3.369444181720986e-05, -1.8017040345429176e-08, 3.234259138790567e-12, -13542.707724028547, -93.34003419151713], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 74.1,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) - entry( - index = 31, - label = "XNCH2", - molecule = + index = 26, + label = "XCHXN", + molecule = """ -1 X u0 p0 c0 {3,S} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 N u0 p1 c0 {1,S} {2,D} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[8.88801599E-01, 2.03988621E-02, -2.16530810E-05, 1.31729728E-08, -3.40287173E-12, 1.07744461E+03, -4.93000772E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[9.38258498E+00, -6.59991224E-03, 1.17861443E-05, -6.29230900E-09, 1.12817570E-12, -1.10324908E+03, -4.79681576E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[0.153325540996552, 0.02312970459588002, -3.289593386747707e-05, 2.4411428167422815e-08, -7.243660680421592e-12, 3189.7217860706155, -1.78965725929846], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.537086412571102, -0.0038577605328397446, 6.934780930064668e-06, -3.733044726040129e-09, 6.73801672644831e-13, 1475.4142990944847, -38.320637292489366], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. -""", +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", metal = "Pt", facet = "111", ) - - entry( - index = 32, - label = "XNCH3", - molecule = + index = 27, + label = "NHXCXNH", + molecule = """ -1 X u0 p0 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 N u0 p1 c0 {1,D} {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +1 X u0 p0 c0 {5,S} +2 X u0 p0 c0 {6,S} +3 H u0 p0 c0 {4,S} +4 N u0 p1 c0 {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {6,S} +6 N u0 p1 c0 {2,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.72126966E-01, 2.08971899E-02, -1.36382748E-05, 3.13208475E-09, 3.89181742E-13, -6.53230948E+03, -3.53353479E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.12250700E+01, -9.62681783E-03, 1.71890314E-05, -9.18197264E-09, 1.64699762E-12, -9.47206623E+03, -5.89116475E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-1.7583066021087024, 0.042026433882833746, -5.6007583462955245e-05, 3.82518539347976e-08, -1.0409422587901935e-11, -245.27779496138305, 5.853459681963642], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.077462846206894, -0.0069399438622416995, 1.2365219150313984e-05, -6.576520786905656e-09, 1.1767578172919309e-12, -3498.9349757752952, -62.89442685237472], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - - -# entry( -# index = 33, -# label = "XOXNO", -# molecule = -# """ -# 1 X u0 p0 c0 {2,S} -# 2 N u0 p0 c+1 {1,S} {3,S} {4,D} -# 3 O u0 p2 c-1 {2,S} -# 4 O u0 p2 c0 {2,D} -# """, -# thermo = NASA( -# polynomials = [ -# NASAPolynomial(coeffs=[1.62347206E+00, 2.10706853E-02, -2.80075478E-05, #1.87647308E-08, -5.08679210E-12, -2.39594275E+04, -8.20887555E+00], Tmin=(298.0, 'K'), #Tmax=(1000.0, 'K')), -# NASAPolynomial(coeffs=[8.35077046E+00, -2.37205592E-03, 4.38144819E-06, #-2.45186856E-09, 4.56254139E-13, -2.55661467E+04, -4.17447251E+01], Tmin=(1000.0, 'K'), #Tmax=(2000.0, 'K')), -# ], -# Tmin = (298.0,'K'), -# Tmax = (2000.0,'K'), -# ), -# longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics #(file: ThermoPt111.py). -# Based on DFT calculations by Kirk Badger from Brown University. DFT calculations #were performed with Quantum Espresso -# using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 #supercell (1/9ML coverage) -# following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). #The following settings were applied: -# kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-#vanderbilt', mixing_mode='local-TF', -# fmax=2.5e-2. -#""", -# metal = "Pt", -# facet = "111", -#) - - - entry( - index = 34, - label = "XC", - molecule = + index = 28, + label = "XCH2CH2CH3", + molecule = """ -1 X u0 p0 c0 {2,Q} -2 C u0 p0 c0 {1,Q} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {2,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-1.94350915E+00, 1.97767398E-02, -3.36336641E-05, 2.69027201E-08, -8.27959229E-12, - 7.00056568E+03, 7.17469909E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[2.81347137E+00, -6.93951702E-04, 1.30307929E-06, -7.38700347E-10, 1.38795827E-13, - 6.06002730E+03, -1.55738286E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -7.665 eV. - """, - metal="Pt", - facet="111", -) + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.57898119013432, 0.03719159811617113, -1.2289813625810333e-05, -8.771769815563645e-09, 6.040393726449315e-12, -14396.337450365454, 1.472802312564843], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[21.536388899291097, -0.021593248247107222, 3.85299146386458e-05, -2.0569187126602726e-08, 3.6875590468852025e-12, -20639.272515964483, -113.39909883135287], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: -entry( - index = 35, - label = "XCXC", - molecule = -""" -1 X u0 p0 c0 {3,D} -2 X u0 p0 c0 {4,D} -3 C u0 p0 c0 {1,D} {4,D} -4 C u0 p0 c0 {2,D} {3,D} -""", - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[2.57614736E-01, 1.93811681E-02, -2.99692178E-05, 2.27772298E-08, -6.82679954E-12, - 2.49318311E+04, -2.70419665E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[5.60814537E+00, -1.42377339E-03, 2.64198198E-06, -1.48289867E-09, 2.76540004E-13, - 2.37577354E+04, -2.88541367E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -6.388 eV. - """, - metal="Pt", - facet="111", -) +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow -entry( - index = 36, - label = "XCCH2", - molecule = -""" -1 X u0 p0 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,D} -3 C u0 p0 c0 {2,D} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[3.53720415E-01, 2.73804858E-02, -3.86126272E-05, 2.92701452E-08, -8.86074894E-12, - 1.25631140E+04, -2.85681996E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[9.50738185E+00, -5.96520880E-03, 1.06150068E-05, -5.63034056E-09, 1.00413592E-12, - 1.04252330E+04, -4.81889215E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.610 eV. - """, - metal="Pt", - facet="111", + metal = "Pt", + facet = "111", ) entry( - index = 37, - label = "XCCH3", - molecule = + index = 29, + label = "XNXCO", + molecule = """ -1 X u0 p0 c0 {3,T} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,T} {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,S} +3 N u0 p1 c0 {1,D} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 O u0 p2 c0 {4,D} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[4.98832282E-01, 2.20312098E-02, -1.63022134E-05, 5.40142239E-09, -2.95003605E-13, - -1.13206275E+04, -3.41231804E-01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.13080922E+01, -9.36315902E-03, 1.67090264E-05, -8.91840540E-09, 1.59869331E-12, - -1.42352321E+04, -5.58203537E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -6.087 eV. - """, - metal="Pt", - facet="111", -) + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.2626202352689602, 0.023970714358677106, -3.5780723619742495e-05, 2.6941757996307356e-08, -8.087013323731892e-12, -19770.286835550993, -6.660739184973378], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.2901309587184, -0.0024479468693755285, 4.5124918164406676e-06, -2.513106859133e-09, 4.65786600128497e-13, -21366.38252794716, -41.25292166884209], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: -entry( - index = 38, - label = "XCH", - molecule = -""" -1 X u0 p0 c0 {2,T} -2 C u0 p0 c0 {1,T} {3,S} -3 H u0 p0 c0 {2,S} -""", - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-2.66805027E+00, 2.90693485E-02, -4.82653552E-05, 3.87589256E-08, -1.19749384E-11, - -2.91815541E+03, 9.72941427E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[4.90429859E+00, -2.63865042E-03, 4.71729273E-06, -2.51267002E-09, 4.49659283E-13, - -4.46440812E+03, -2.67107945E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -4.820 eV. - """, - metal="Pt", - facet="111", -) +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow -entry( - index = 39, - label = "XCHXCH", - molecule = -""" -1 X u0 p0 c0 {3,D} -2 X u0 p0 c0 {4,D} -3 C u0 p0 c0 {1,D} {4,S} {5,S} -4 C u0 p0 c0 {2,D} {3,S} {6,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-3.12098801E+00, 3.94849074E-02, -5.46713780E-05, 3.87299954E-08, -1.08911005E-11, - 4.51944481E+02, 1.11984198E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[9.50734934E+00, -6.29448074E-03, 1.12600196E-05, -6.02346339E-09, 1.08201133E-12, - -2.47008905E+03, -5.12968133E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -1.907 eV. - """, - metal="Pt", - facet="111", + metal = "Pt", + facet = "111", ) entry( - index = 40, - label = "CHCHX", - molecule = + index = 30, + label = "XCXCH2", + molecule = """ -1 X u0 p0 c0 -2 C u0 p0 c0 {3,T} {4,S} -3 C u0 p0 c0 {2,T} {5,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[4.72394638E-01, 2.77615066E-02, -4.48825330E-05, 3.68137777E-08, -1.16132416E-11, - 2.05362649E+04, 2.41179267E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[8.53228490E+00, -4.93781260E-03, 8.64081750E-06, -4.46203746E-09, 7.78651886E-13, - 1.88254924E+04, -3.66656813E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.7981611203722376, 0.032699651187770046, -4.2566267050901004e-05, 2.9154268374034755e-08, -8.035869472649143e-12, -2412.79761765373, 5.8480974735541835], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.43020619567617, -0.006459541211980741, 1.1544864226387672e-05, -6.169040761124964e-09, 1.107133468924275e-12, -5096.385797447723, -50.122403724130024], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.160 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 90.3 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", -) +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow -entry( - index = 41, - label = "XCH2", - molecule = -""" -1 X u0 p0 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-2.23006757E+00, 2.92222928E-02, -4.33154923E-05, 3.31428193E-08, -9.96471308E-12, - -2.22255986E+02, 8.30173205E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[6.83459954E+00, -5.14926339E-03, 9.15491022E-06, -4.84917377E-09, 8.63766547E-13, - -2.25897684E+03, -3.62215373E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -4.305 eV. - """, - metal="Pt", - facet="111", + metal = "Pt", + facet = "111", ) entry( - index = 42, - label = "XCH2XCH2", - molecule = + index = 31, + label = "XCHCH2", + molecule = """ -1 X u0 p0 c0 {3,S} -2 X u0 p0 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-2.67192340E+00, 3.80645196E-02, -3.82436290E-05, 2.04023322E-08, -4.28929114E-12, - -8.53533882E+03, 1.05040932E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.32289950E+01, -1.18706595E-02, 2.11521655E-05, -1.12641620E-08, 2.01566940E-12, - -1.26116343E+04, -7.01190196E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.927 eV. - """, - metal="Pt", - facet="111", -) + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.3088630108107428, 0.028391709265768027, -3.0151763875375893e-05, 1.7719766305901612e-08, -4.275930323825351e-12, 2579.121214090397, 1.0285749140171498], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.348630310715528, -0.008905561261519528, 1.584617033231733e-05, -8.417565820461161e-09, 1.5032448006054834e-12, -383.883572985309, -57.93258243300082], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: -entry( - index = 43, - label = "XCH3", - molecule = -""" -1 X u0 p0 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-4.44549060E-02, 1.94367665E-02, -1.91028733E-05, 1.11269371E-08, -2.73735895E-12, - -6.38803762E+03, -1.73375969E-01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[8.65704524E+00, -7.90307778E-03, 1.40100438E-05, -7.40016074E-09, 1.31516592E-12, - -8.63598517E+03, -4.43352558E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -1.721 eV. - """, - metal="Pt", - facet="111", + metal = "Pt", + facet = "111", ) entry( - index = 44, - label = "CH3CH3X", - molecule = + index = 32, + label = "CHCHX", + molecule = """ 1 X u0 p0 c0 -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {2,T} {5,S} 4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[2.21371476E+00, 1.22146805E-02, 1.90686655E-05, -2.86454335E-08, 1.10578994E-11, - -1.47557767E+04, -3.32732546E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.58691357E+01, -1.76783249E-02, 3.14415254E-05, -1.67061667E-08, 2.98335715E-12, - -1.89588898E+04, -7.59101763E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.4723910057100326, 0.027761518099646696, -4.488254133969756e-05, 3.681377833423921e-08, -1.1613241694446062e-11, 20536.2654969522, 2.4118102932294203], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.532285266564477, -0.004937813113588516, 8.640818028709763e-06, -4.462037702098812e-09, 7.786519258654072e-13, 18825.49233826847, -36.665683365826], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.192 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 77.2 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 90.3,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", ) entry( - index = 45, - label = "CH4X", - molecule = + index = 33, + label = "NH2NH2X", + molecule = """ 1 X u0 p0 c0 -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 H u0 p0 c0 {2,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[4.85496247E+00, -5.54134984E-03, 3.01198105E-05, -2.99225917E-08, 1.00502514E-11, - -1.17096278E+04, -9.25620913E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[9.54139378E+00, -1.04025134E-02, 1.83777400E-05, -9.66765130E-09, 1.71211379E-12, - -1.34475614E+04, -3.55638434E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.8809039914295416, 0.018320066409276657, -5.853319874332877e-06, -4.761989758924705e-09, 3.300725492367627e-12, -3412.11959296192, 1.698875122279139], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.862710856228627, -0.01120309190514449, 1.9721635285657975e-05, -1.0314969449145613e-08, 1.820101472219746e-12, -6472.962627295912, -55.20392925126269], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.125 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 12.0 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 78.71,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", ) entry( - index = 46, - label = "XCN", - molecule = + index = 34, + label = "OCNHX", + molecule = """ -1 X u0 p0 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,T} -3 N u0 p1 c0 {2,T} +1 X u0 p0 c0 +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 N u0 p1 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.35549674E+00, 6.02224853E-03, -8.56918539E-06, 7.17494474E-09, -2.46406975E-12, 5.57460991E+03, -1.49589537E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[5.50967629E+00, -1.52806636E-03, 2.78900756E-06, -1.53192125E-09, 2.80738634E-13, 5.03727831E+03, -2.57521939E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[2.5496448536768117, 0.018460052664930764, -2.420013043958681e-05, 1.734750800770796e-08, -5.04183408283732e-12, -27382.338317904185, -4.24774323354594], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.099133921015243, -0.004400167983064868, 7.814523835520559e-06, -4.134661955109478e-09, 7.364131855299469e-13, -28958.375449249685, -36.920955898799505], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 26.05 and 32.19,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) - - - entry( - index = 47, - label = "XCNH", - molecule = + index = 35, + label = "XCH2XCH", + molecule = """ -1 X u0 p0 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,D} -3 N u0 p1 c0 {2,D} {4,S} -4 H u0 p0 c0 {3,S} +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[1.87857800E+00, 1.95337158E-02, -3.06403504E-05, 2.44859284E-08, -7.63610356E-12, -3.75404335E+03, -9.75845448E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[7.60719542E+00, -2.99521406E-03, 5.29679899E-06, -2.77850987E-09, 4.91497776E-13, -5.00665633E+03, -3.77137408E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-4.498423782159121, 0.0474505594410462, -6.331785137282016e-05, 4.414455225307518e-08, -1.2310077748727977e-11, -2722.596797065205, 16.950244704069053], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.436432157703537, -0.009004093591465648, 1.6092779285333615e-05, -8.599467844927082e-09, 1.5431087837697012e-12, -6484.968722055502, -62.25645943135913], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - - - entry( - index = 48, - label = "XCNH2", - molecule = + index = 36, + label = "CH2OX", + molecule = """ -1 X u0 p0 c0 {2,T} -2 C u0 p0 c0 {1,T} {3,S} -3 N u0 p1 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} +1 X u0 p0 c0 +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[8.82980491E-01, 2.43799226E-02, -3.20848351E-05, 2.26390098E-08, -6.41566661E-12, -1.17080597E+04, -6.00356361E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[9.38283394E+00, -5.50382888E-03, 9.68816044E-06, -5.05694765E-09, 8.91193318E-13, -1.37277519E+04, -4.83159467E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[4.152111069111733, -0.0005487136273772019, 1.6858931205052016e-05, -1.8335787125524252e-08, 6.296303839543154e-12, -21001.069704441856, -11.442038340089166], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.405125044308313, -0.0069021689869445116, 1.2352154573210491e-05, -6.623629729186611e-09, 1.1913644594177635e-12, -22482.148595633604, -34.841792023764626], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. -""", - metal = "Pt", - facet = "111", -) - +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow -entry( - index = 49, - label = "XCO", - molecule = -""" -1 X u0 p0 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 51.8,where replaced by the 2D gas model. """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[1.42895000E+00, 1.40374509E-02, -2.21178920E-05, 1.78659581E-08, -5.71478802E-12, - -3.45688484E+04, -7.78265517E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[5.48656312E+00, -1.68118543E-03, 3.09030310E-06, -1.71186643E-09, 3.15864598E-13, - -3.54815495E+04, -2.76788365E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -1.415 eV. - """, - metal="Pt", - facet="111", + metal = "Pt", + facet = "111", ) entry( - index = 50, - label = "XCOH", - molecule = + index = 37, + label = "NH2XCNH", + molecule = """ -1 X u0 p0 c0 {2,T} -2 C u0 p0 c0 {1,T} {3,S} -3 O u0 p2 c0 {2,S} {4,S} -4 H u0 p0 c0 {3,S} +1 X u0 p0 c0 {5,S} +2 H u0 p0 c0 {4,S} +3 H u0 p0 c0 {4,S} +4 N u0 p1 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 N u0 p1 c0 {5,D} {7,S} +7 H u0 p0 c0 {6,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[2.81392618E-01, 2.36060988E-02, -3.32958929E-05, 2.35937581E-08, -6.59988036E-12, - -3.04499080E+04, -2.84937962E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[7.57277703E+00, -3.16578469E-03, 5.61811938E-06, -2.96831946E-09, 5.28683990E-13, - -3.21118815E+04, -3.88297167E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -4.708 eV. - """, - metal="Pt", - facet="111", -) + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.732877600588691, 0.032263436494000416, -3.779591319510644e-05, 2.3986557358586064e-08, -6.1615645684535194e-12, -6509.49511855447, 1.358875658034778], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.00012320321141, -0.008557071716915946, 1.5075778926318001e-05, -7.885502242007916e-09, 1.3920655190096632e-12, -9533.095106871297, -60.25998041684972], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: -entry( - index = 51, - label = "XCH2XCH", - molecule = -""" -1 X u0 p0 c0 {3,S} -2 X u0 p0 c0 {4,D} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {2,D} {3,S} {7,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -""", - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-4.49841757E+00, 4.74505397E-02, -6.33178372E-05, 4.41445511E-08, -1.23100766E-11, - -2.72259790E+03, 1.69502146E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.14364336E+01, -9.00409564E-03, 1.60927814E-05, -8.59946878E-09, 1.54310894E-12, - -6.48496972E+03, -6.22564682E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.339 eV. - """, - metal="Pt", - facet="111", -) +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow -entry( - index = 52, - label = "XCH2CH3", - molecule = -""" -1 X u0 p0 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 37.45 and 56.05,where replaced by the 2D gas model. """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[1.18934574E-01, 2.54180961E-02, -9.60812964E-06, -4.29518553E-09, 3.46436421E-12, - -1.06881806E+04, -7.38059313E-01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.50607717E+01, -1.48576350E-02, 2.64630769E-05, -1.40881129E-08, 2.51997894E-12, - -1.48787788E+04, -7.82120803E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.301 eV. - """, - metal="Pt", - facet="111", + metal = "Pt", + facet = "111", ) entry( - index = 53, - label = "CH2NHX", - molecule = + index = 38, + label = "HCOOHX", + molecule = """ -1 X u0 p0 c0 -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 N u0 p1 c0 {2,D} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[9.75117063E-01, 1.97833442E-02, -1.14805135E-05, 4.21449390E-10, 1.58814281E-12, 1.73585862E+03, -4.17483185E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.12661115E+01, -9.04937034E-03, 1.60817407E-05, -8.53409173E-09, 1.52314984E-12, -1.07431273E+03, -5.72094869E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[2.3569778757199953, 0.016581801883417895, -8.932474616790587e-06, -5.965905632470024e-10, 1.6571137589950335e-12, -53694.239936809354, -0.5431885341088076], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.047788305582113, -0.007242739512152523, 1.290909747557425e-05, -6.880213112520502e-09, 1.2328951816120001e-12, -56097.55434687956, -45.47282931613026], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) - entry( - index = 54, - label = "XCH2NH2", - molecule = + index = 39, + label = "CH3OHX", + molecule = """ -1 X u0 p0 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 N u0 p1 c0 {2,S} {6,S} {7,S} +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 O u0 p2 c0 {2,S} {7,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[1.64848999E-01, 2.79792158E-02, -2.41046072E-05, 1.07388011E-08, -1.66574393E-12, -1.18706365E+04, -1.41198287E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.30845496E+01, -1.11100944E-02, 1.96333351E-05, -1.03249301E-08, 1.82965442E-12, -1.52581430E+04, -6.72903800E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[3.0573753449463164, 0.01286243878960689, 4.849272541943912e-06, -1.3599710788744057e-08, 5.968999350557005e-12, -31062.13184424405, -12.43589373878602], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.113485231224725, -0.011408786351120009, 2.0203000713092304e-05, -1.0664783051023778e-08, 1.8954586961368203e-12, -34019.56235408784, -65.26660291889917], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - - - entry( - index = 55, - label = "CH2OX", - molecule = + index = 40, + label = "XCXC", + molecule = """ -1 X u0 p0 c0 -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 O u0 p2 c0 {2,D} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[4.15211100E+00, -5.48713399E-04, 1.68589310E-05, -1.83357871E-08, 6.29630397E-12, - -2.10010697E+04, -1.14420380E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[8.40512532E+00, -6.90216938E-03, 1.23521550E-05, -6.62362990E-09, 1.19136449E-12, - -2.24821487E+04, -3.48417937E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.25761219966251164, 0.01938117613251084, -2.996922361248021e-05, 2.2777230292001347e-08, -6.8267985241454504e-12, 24931.831504916936, -2.704184347702303], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[5.608147766904769, -0.0014237767361481668, 2.6419854059303414e-06, -1.4829002076982852e-09, 2.7654025856037765e-13, 23757.734234251067, -28.854150827357866], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.161 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 51.8 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", ) entry( - index = 56, - label = "XCH2OH", - molecule = + index = 41, + label = "XCXCHXC", + molecule = """ -1 X u0 p0 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 O u0 p2 c0 {2,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {5,T} {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {1,T} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-3.73829188E-01, 2.33977003E-02, -1.95735792E-05, 7.62721113E-09, -7.42114703E-13, - -2.93842663E+04, 6.57911397E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.03141499E+01, -8.56871933E-03, 1.51855306E-05, -8.02279311E-09, 1.42722033E-12, - -3.21967714E+04, -4.79896307E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.9682768211207824, 0.04821228035833279, -7.020388155243452e-05, 5.07019375283792e-08, -1.4459936798820567e-11, 16602.555759249724, 14.062551380934828], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.256195376093228, -0.005010585064278847, 9.09125751045964e-06, -4.959987133059913e-09, 9.052420251220165e-13, 13400.248652948078, -55.908645457779606], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.347 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 25.3 and 72.1 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", ) entry( - index = 57, - label = "XCH2XN", - molecule = + index = 42, + label = "XCHXC", + molecule = """ -1 X u0 p0 c0 {3,S} -2 X u0 p0 c0 {4,D} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 N u0 p1 c0 {2,D} {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-9.84040368E-01, 2.82862280E-02, -3.40783292E-05, 2.19915935E-08, -5.77950188E-12, 9.21904746E+02, 2.17034449E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[9.41353579E+00, -6.55683442E-03, 1.17213892E-05, -6.26749444E-09, 1.12535393E-12, -1.63691218E+03, -5.00168819E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-0.590355919069934, 0.028202952669437616, -4.319208631239718e-05, 3.320671683572305e-08, -1.0016173961611189e-11, 14562.240455586963, 0.22478511701380643], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.592987760441739, -0.003510015504528057, 6.290997253182512e-06, -3.3685267504343616e-09, 6.056105534205311e-13, 12760.47366806457, -39.79602226038769], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - - entry( - index = 58, - label = "XCH2XNH", - molecule = -""" -1 X u0 p0 c0 {3,S} -2 X u0 p0 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 N u0 p1 c0 {2,S} {3,S} {7,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} + index = 43, + label = "NH2XCNH2", + molecule = +""" +1 X u0 p0 c0 {5,D} +2 H u0 p0 c0 {4,S} +3 H u0 p0 c0 {4,S} +4 N u0 p1 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {1,D} {4,S} {6,S} +6 N u0 p1 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-3.04939472E+00, 4.02478190E-02, -4.99974901E-05, 3.28600168E-08, -8.68960459E-12, -3.84891575E+03, 1.08460661E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.13427137E+01, -8.88482630E-03, 1.58221018E-05, -8.41248872E-09, 1.50384596E-12, -7.33512919E+03, -6.11391081E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[0.44425495219864597, 0.03514342060651483, -3.825195132451639e-05, 2.319549644050104e-08, -5.754601021054693e-12, -18549.561786018745, 1.982806836885361], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.745137086884194, -0.011132962587886342, 1.9585105275320877e-05, -1.022169441323885e-08, 1.8010342925635519e-12, -22148.100539404804, -70.19617753909878], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12.72 and 84.97,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) - - - entry( - index = 59, - label = "CH3NH2X", - molecule = + index = 44, + label = "XOOH", + molecule = """ -1 X u0 p0 c0 -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 N u0 p1 c0 {2,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[1.15233552E+00, 1.99615756E-02, -3.70415315E-07, -1.17642068E-08, 5.81626761E-12, -1.72217177E+04, -5.67463978E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.47619074E+01, -1.46922602E-02, 2.60366337E-05, -1.37574922E-08, 2.44676794E-12, -2.11345000E+04, -7.67291170E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[2.7253409244789397, 0.014265181170639244, -2.2141036425093912e-05, 1.715977168377431e-08, -5.148141592865579e-12, -15933.006275552883, -5.8800571706788265], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[6.853405311079901, -0.0020628194416833037, 3.5777099227838903e-06, -1.8218829904511497e-09, 3.1470295920366487e-13, -16817.141047142653, -25.965581204091627], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) - - - entry( - index = 60, - label = "CH3OHX", - molecule = + index = 45, + label = "NHCNHX", + molecule = """ -1 X u0 p0 c0 -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 O u0 p2 c0 {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +1 X u0 p0 c0 +2 H u0 p0 c0 {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 N u0 p1 c0 {4,D} {6,S} +6 H u0 p0 c0 {5,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[3.05737703E+00, 1.28624334E-02, 4.84927639E-06, -1.35997111E-08, 5.96900307E-12, - -3.10621321E+04, -1.24359019E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.31134924E+01, -1.14087964E-02, 2.02030110E-05, -1.06647877E-08, 1.89545946E-12, - -3.40195663E+04, -6.52666455E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.304 eV. - """, - metal="Pt", - facet="111", -) + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.8461526291075379, 0.030516791280725722, -4.1881736602276666e-05, 3.038458802712859e-08, -8.77241924472142e-12, 2231.4413846338, 1.700633417777759], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.071578543818658, -0.006359519644350275, 1.122398548687906e-05, -5.882501528205005e-09, 1.0398332318213258e-12, -153.4145370663773, -48.97468981126842], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: -entry( - index = 61, - label = "XCHXC", - molecule = -""" -1 X u0 p0 c0 {3,S} -2 X u0 p0 c0 {4,D} -3 C u0 p0 c0 {1,S} {4,D} {5,S} -4 C u0 p0 c0 {2,D} {3,D} -5 H u0 p0 c0 {3,S} -""", - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-5.90352229E-01, 2.82029410E-02, -4.31920779E-05, 3.32067162E-08, -1.00161719E-11, - 1.45622398E+04, 2.24767212E-01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[7.59299131E+00, -3.51002045E-03, 6.29100233E-06, -3.36852902E-09, 6.05610928E-13, - 1.27604716E+04, -3.97960433E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -4.559 eV. - """, - metal="Pt", - facet="111", -) +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow -entry( - index = 62, - label = "XCHCH2", - molecule = -""" -1 X u0 p0 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {5,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 24.23 and 51.07,where replaced by the 2D gas model. """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-3.08859296E-01, 2.83916975E-02, -3.01517554E-05, 1.77197656E-08, -4.27593030E-12, - 2.57912056E+03, 1.02855689E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.13486298E+01, -8.90556058E-03, 1.58461696E-05, -8.41756550E-09, 1.50324475E-12, - -3.83883430E+02, -5.79325796E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.860 eV. - """, - metal="Pt", - facet="111", + metal = "Pt", + facet = "111", ) entry( - index = 63, - label = "XCHCH3", - molecule = + index = 46, + label = "NH2NCH3CH3X", + molecule = """ -1 X u0 p0 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} +1 X u0 p0 c0 +2 N u0 p1 c0 {6,S} {7,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -""", - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-1.02964656E+00, 3.05643757E-02, -2.57333903E-05, 1.12938139E-08, -1.82181353E-12, - -5.64215344E+03, 2.66178101E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.32389405E+01, -1.20662335E-02, 2.15309174E-05, -1.14893042E-08, 2.05901892E-12, - -9.43059211E+03, -7.02795064E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.834 eV. - """, - metal="Pt", - facet="111", -) +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} -entry( - index = 64, - label = "HCNX", - molecule = -""" -1 X u0 p0 c0 -2 C u0 p0 c0 {3,T} {4,S} -3 N u0 p1 c0 {2,T} -4 H u0 p0 c0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[2.53721411E+00, 1.54381672E-02, -2.30464671E-05, 1.84850825E-08, -5.85209659E-12, 8.88848734E+03, -1.05654655E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[7.54725616E+00, -3.42528202E-03, 6.08981805E-06, -3.22389145E-09, 5.73999322E-13, 7.74009913E+03, -3.52485026E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[0.9579285228368597, 0.03417772791769032, 2.8267220648699003e-06, -2.457698177049797e-08, 1.1560069899609181e-11, -5645.687179515486, 2.1103754351703756], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[24.884340014131855, -0.025217720437181054, 4.491339708311578e-05, -2.3913101465419666e-08, 4.278551439861367e-12, -12612.932550443436, -123.21622282526225], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 37.85 and 59.82,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) - - entry( - index = 65, - label = "XCHXN", - molecule = + index = 47, + label = "XNNH2", + molecule = """ -1 X u0 p0 c0 {3,D} -2 X u0 p0 c0 {4,D} -3 C u0 p0 c0 {1,D} {4,S} {5,S} -4 N u0 p1 c0 {2,D} {3,S} +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[2.30867061E-01, 2.27686177E-02, -3.22329293E-05, 2.38590233E-08, -7.06974410E-12, 1.81681141E+03, -2.46359870E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[7.53818791E+00, -3.85487734E-03, 6.92912562E-06, -3.72978097E-09, 6.73179425E-13, 1.15836137E+02, -3.86377781E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[0.5564370461873773, 0.024881903355254725, -3.188390767026589e-05, 2.1907635272799272e-08, -6.062373544127778e-12, 5310.138684921964, -4.0963725142147105], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.380928480069938, -0.005719365098309717, 1.009788869879846e-05, -5.296770422021596e-09, 9.370128013106177e-13, 3193.5735094177126, -48.12514088667], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - - - entry( - index = 66, - label = "XCHNH", - molecule = + index = 48, + label = "XOCH2CH3", + molecule = """ -1 X u0 p0 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 N u0 p1 c0 {2,D} {5,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[4.70687125E-01, 2.28756577E-02, -2.57179428E-05, 1.57282460E-08, -3.92857968E-12, -1.73201045E+03, -2.34857292E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[9.40868217E+00, -6.27769721E-03, 1.11733351E-05, -5.93701865E-09, 1.06076692E-12, -3.97197383E+03, -4.74079212E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[0.4610643361458545, 0.025330937651535084, -2.952442486932989e-06, -1.2660199484314385e-08, 6.611412080923329e-12, -26271.34284812058, 3.4586306168646175], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[16.750183996525017, -0.016155448096907526, 2.8860319423811855e-05, -1.5435830592843934e-08, 2.7715473667714806e-12, -30959.64288456396, -81.59744036597324], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 92.3,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) - - entry( - index = 67, - label = "XCHXNH", - molecule = + index = 49, + label = "H2C(XO)XO", + molecule = """ -1 X u0 p0 c0 {3,D} -2 X u0 p0 c0 {4,S} -3 C u0 p0 c0 {1,D} {4,S} {5,S} -4 N u0 p1 c0 {2,S} {3,S} {6,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 O u0 p2 c0 {2,S} {7,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {5,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-6.96612227E-01, 2.79529002E-02, -3.43472401E-05, 2.24326611E-08, -5.92381005E-12, -4.89474846E+03, 1.59639284E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[9.39713244E+00, -6.25390261E-03, 1.11335562E-05, -5.91620648E-09, 1.05731937E-12, -7.35436615E+03, -4.89579804E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[0.36992005380184995, 0.028658553459045617, -2.7893650477070972e-05, 1.365264345505228e-08, -2.5391260047595702e-12, -36919.561536169735, -0.3700132312478832], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.223394933664462, -0.007741656718226097, 1.3941833379523655e-05, -7.541925855989244e-09, 1.366694747096425e-12, -40000.61443553885, -60.680047408876725], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - - entry( - index = 68, - label = "XCHNH2", - molecule = + index = 50, + label = "XCNH2", + molecule = """ -1 X u0 p0 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 N u0 p1 c0 {2,S} {5,S} {6,S} -4 H u0 p0 c0 {2,S} +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[1.37196296E-01, 2.52088550E-02, -2.39462802E-05, 1.21857625E-08, -2.42195153E-12, -9.44753545E+03, -9.62357027E-01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.11397443E+01, -8.80778020E-03, 1.55885146E-05, -8.21544131E-09, 1.45854481E-12, -1.22958290E+04, -5.68857508E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[1.5846710296946194, 0.021387565980468766, -2.6680173457627973e-05, 1.8085999289419217e-08, -4.9546828517619085e-12, -10565.281565871424, -8.566469520709774], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.40654432318191, -0.00539963874156887, 9.490941400863514e-06, -4.944501452456702e-09, 8.700344601728661e-13, -12457.9090614217, -47.67575450989249], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - - - entry( - index = 69, - label = "XCHO", - molecule = + index = 51, + label = "XNXCOH", + molecule = """ -1 X u0 p0 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 O u0 p2 c0 {2,D} -4 H u0 p0 c0 {2,S} +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,D} +3 N u0 p1 c0 {1,D} {4,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 O u0 p2 c0 {4,S} {6,S} +6 H u0 p0 c0 {5,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[1.33925015E+00, 1.56187879E-02, -1.78706053E-05, 1.16103367E-08, -3.20827392E-12, - -2.80401952E+04, -4.27823196E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[7.47250182E+00, -4.25652358E-03, 7.67240272E-06, -4.15094290E-09, 7.52057428E-13, - -2.96018735E+04, -3.52777491E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.573 eV. - """, - metal="Pt", - facet="111", -) + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.2803796894037913, 0.02614640142738547, -3.3204738620197315e-05, 2.17354976395738e-08, -5.739491001152499e-12, -21772.109447684696, -6.266953809472011], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.200433121117815, -0.004387978314767232, 7.853842788245606e-06, -4.205148239053619e-09, 7.568997794706727e-13, -23925.283497604454, -50.85662668887936], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: -entry( - index = 70, - label = "XCHXO", - molecule = -""" -1 X u0 p0 c0 {3,D} -2 X u0 p0 c0 {4,S} -3 C u0 p0 c0 {1,D} {4,S} {5,S} -4 O u0 p2 c0 {2,S} {3,S} -5 H u0 p0 c0 {3,S} +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[8.73097043E-01, 1.93259085E-02, -2.43372823E-05, 1.61326691E-08, -4.34526720E-12, - -2.45575801E+04, -2.94044233E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[7.63455521E+00, -3.73566071E-03, 6.72665116E-06, -3.63437732E-09, 6.57956785E-13, - -2.62017814E+04, -3.67791287E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.275 eV. - """, - metal="Pt", - facet="111", + metal = "Pt", + facet = "111", ) entry( - index = 71, - label = "XCHOH", - molecule = + index = 52, + label = "XNCH2", + molecule = """ -1 X u0 p0 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 O u0 p2 c0 {2,S} {5,S} +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,D} 4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-5.00706212E-01, 2.03875126E-02, -1.83412371E-05, 8.05213048E-09, -1.17601762E-12, - -2.63039895E+04, 7.42264310E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[8.40355286E+00, -6.56451064E-03, 1.17183592E-05, -6.25846821E-09, 1.12274887E-12, - -2.86342060E+04, -3.79680665E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.6873624979846867, 0.02132348587051325, -2.3360423647016946e-05, 1.4597562040876269e-08, -3.850954977215968e-12, 2360.5230181608017, -4.107438891922268], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.374614883023785, -0.006606541562999505, 1.179735866599913e-05, -6.2973629228668596e-09, 1.128962721984746e-12, 146.77127996836134, -48.04572057440734], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.949 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 58.4 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", -) +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow -entry( - index = 72, - label = "XCH2XO", - molecule = -""" -1 X u0 p0 c0 {3,S} -2 X u0 p0 c0 {4,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 O u0 p2 c0 {2,S} {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[3.36104022E-01, 2.26483369E-02, -2.39239155E-05, 1.37256579E-08, -3.24031427E-12, - -2.13985316E+04, -1.88215814E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[9.52489548E+00, -6.50734050E-03, 1.16586275E-05, -6.25680688E-09, 1.12649338E-12, - -2.37480774E+04, -4.84225553E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.213 eV. - """, - metal="Pt", - facet="111", + metal = "Pt", + facet = "111", ) entry( - index = 73, - label = "XCOOH", - molecule = + index = 53, + label = "XCH2XCCH2", + molecule = """ -1 C u0 p0 c0 {2,D} {3,S} {5,S} -2 O u0 p2 c0 {1,D} -3 O u0 p2 c0 {1,S} {4,S} -4 H u0 p0 c0 {3,S} -5 X u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {8,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {9,S} {3,D} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {1,S} +9 X u0 p0 c0 {2,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[3.59051461E-01, 2.50172545E-02, -3.09587526E-05, 2.00287012E-08, -5.26520494E-12, - -5.77319467E+04, 3.52735255E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[9.16264817E+00, -4.70146235E-03, 8.43555601E-06, -4.53366378E-09, 8.17971447E-13, - -5.98836653E+04, -4.05975157E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.7274687151788672, 0.049119357377887446, -5.721657999929561e-05, 3.620716070238383e-08, -9.375816653272977e-12, 239.81304225590998, 9.215098033048262], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[15.965381125832987, -0.012665119421307415, 2.2613287770754012e-05, -1.2071207364431159e-08, 2.164310601675397e-12, -4409.187756794314, -84.83323367938382], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.570 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 36.7 and 64.6 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", ) entry( - index = 74, - label = "CO2X", - molecule = + index = 54, + label = "XNXCNH", + molecule = """ -1 O u0 p2 c0 {3,D} -2 O u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,D} {2,D} -4 X u0 p0 c0 +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,S} +3 N u0 p1 c0 {1,D} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 N u0 p1 c0 {4,D} {6,S} +6 H u0 p0 c0 {5,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[2.00959799E+00, 1.33597565E-02, -1.62303912E-05, 1.10029585E-08, -3.14484723E-12, - -5.27818299E+04, -2.58903014E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[6.98298591E+00, -3.09871776E-03, 5.62883251E-06, -3.07847525E-09, 5.62449215E-13, - -5.40334894E+04, -2.76481272E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.14058757860282445, 0.0339593145441138, -4.877974346793553e-05, 3.545526738280943e-08, -1.0228438823198347e-11, 8534.391572273882, -0.9856408051883303], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.244766688874416, -0.004423018106424232, 7.94050099726946e-06, -4.265908347437528e-09, 7.694708249044139e-13, 6164.167477938518, -52.212001654461716], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298, 'K'), - Tmax=(2000, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Based on DFT calculations by Bjarne Kreitz from Brown University. PAW DFT calculations were performed with Quantum Espresso using the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', fmax=2.5e-2.DFT binding energy: -0.062 eV. The two lowest frequencies, 10.8 and 12.0 cm-1, where replaced by the 2D gas model. The heat of formation of CO2 was corrected by +0.41 eV since the BEEF-vdW functional overestimates the binding energy (see SI of DOI:10.1039/c0ee00071j)""", - metal="Pt", - facet="111", -) +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: -entry( - index = 75, - label = "HC(O)XO", - molecule = -""" -1 O u0 p2 c0 {3,D} -2 O u0 p2 c0 {3,S} {5,S} -3 C u0 p0 c0 {1,D} {2,S} {4,S} -4 H u0 p0 c0 {3,S} -5 X u0 p0 c0 {2,S} +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[2.65452420E+00, 1.53991982E-02, -1.01838393E-05, 1.75304050E-09, 5.79614481E-13, - -4.59058194E+04, -1.10811323E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.01836282E+01, -5.48155633E-03, 9.93504720E-06, -5.42476495E-09, 9.90183951E-13, - -4.79885042E+04, -4.99790695E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -1.902 eV. - """, - metal="Pt", - facet="111", + metal = "Pt", + facet = "111", ) entry( - index = 76, - label = "CH2COX", - molecule = + index = 55, + label = "XCCHO", + molecule = """ -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {1,D} {2,D} +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,T} 4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 X u0 p0 c0 +5 X u0 p0 c0 {3,T} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[3.89187265E-01, 2.92112653E-02, -3.68630528E-05, 2.57772068E-08, -7.38835035E-12, - -2.28399999E+04, 3.25846272E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.10991553E+01, -7.40804127E-03, 1.32480136E-05, -7.08463685E-09, 1.27176536E-12, - -2.54605657E+04, -5.03706835E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.1548843096330083, 0.024665053123515933, -2.7882933372644482e-05, 1.674351734080543e-08, -4.172550802331409e-12, -23526.25968570892, 5.361958269400905], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.176483494605419, -0.005390085960629095, 9.767411090315341e-06, -5.327185556465479e-09, 9.71578911886277e-13, -25891.322987387248, -41.79601155058337], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.619 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 12.0 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 20.1 and 76.7,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", ) entry( - index = 77, - label = "CH3XCO", - molecule = + index = 56, + label = "XCOH", + molecule = """ -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 X u0 p0 c0 {3,S} +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[1.23038408E+00, 2.13641887E-02, -1.09879577E-05, -4.08548110E-10, 1.72792683E-12, - -3.59888565E+04, 4.12454379E-01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.28961233E+01, -1.06029491E-02, 1.89557851E-05, -1.01458960E-08, 1.82293047E-12, - -3.92369382E+04, -5.99543192E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.2813895297009909, 0.023606108580225396, -3.32958999415923e-05, 2.359375866261309e-08, -6.5998806242871875e-12, -30449.907425149417, -2.8493646381442304], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.5727769500641555, -0.0031657845857092286, 5.618119269741751e-06, -2.968319410170091e-09, 5.286839827333997e-13, -32111.881402864943, -38.82971614948833], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.551 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 23.8 and 88.9 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", ) entry( - index = 78, - label = "XCHCO", - molecule = + index = 57, + label = "XCXCO", + molecule = """ -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {1,D} {2,D} -4 H u0 p0 c0 {2,S} -5 X u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,T} +4 X u0 p0 c0 {2,S} +5 X u0 p0 c0 {3,T} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[4.25530093E-02, 2.79328122E-02, -3.94277430E-05, 2.93799156E-08, -8.78679074E-12, - -1.60291333E+04, 4.03639097E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[9.11773004E+00, -5.00204545E-03, 8.99633603E-06, -4.84653933E-09, 8.75265787E-13, - -1.81540388E+04, -4.09365888E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.8975799898301388, 0.024674325054387276, -3.7013627254013554e-05, 2.820733239221419e-08, -8.568603144806883e-12, -19357.966991210375, -4.673117509058805], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.17818491600952, -0.002748730322506742, 5.0529761150264075e-06, -2.80344987594243e-09, 5.180262050244086e-13, -21013.87565488317, -40.510730844422696], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.511 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 38.0 and 95.1 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", -) +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow -entry( - index = 79, - label = "XCCHCH2", - molecule = -""" -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {7,T} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 X u0 p0 c0 {3,T} +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-1.25479749E+00, 3.76847805E-02, -3.93538492E-05, 2.16708327E-08, -4.77858725E-12, - -2.89947855E+03, 4.10178815E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.39365153E+01, -1.03605118E-02, 1.85207758E-05, -9.90839299E-09, 1.77999302E-12, - -6.77659645E+03, -7.28413395E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -5.430 eV. - """, - metal="Pt", - facet="111", + metal = "Pt", + facet = "111", ) entry( - index = 80, - label = "XCHCHCH2", - molecule = + index = 58, + label = "H2C(XO)OCH3", + molecule = """ -1 C u0 p0 c0 {2,S} {3,D} {4,S} -2 C u0 p0 c0 {1,S} {5,S} {8,D} -3 C u0 p0 c0 {1,D} {6,S} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 X u0 p0 c0 {2,D} +1 O u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 H u0 p0 c0 {2,S} +4 O u0 p2 c0 {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {1,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-5.93007302E-01, 3.57123823E-02, -2.88919470E-05, 1.03540097E-08, -6.87748469E-13, - 6.18813075E+03, 4.07112708E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.58597409E+01, -1.28922295E-02, 2.29899230E-05, -1.22606374E-08, 2.19689224E-12, - 1.82046544E+03, -8.00996985E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.359 eV. - """, - metal="Pt", - facet="111", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.680794872389105, 0.031212634423942055, -8.078943332836512e-06, -1.0837702535713005e-08, 6.4822065381566345e-12, -47800.56584830329, -5.807840673061104], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[20.413219230004987, -0.017360182930587425, 3.107644830157294e-05, -1.6671325208916026e-08, 3.00083057386381e-12, -53143.69787896493, -103.39683749805015], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", ) entry( - index = 81, - label = "XCHCHCH3", - molecule = + index = 59, + label = "ONOHX", + molecule = """ -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 X u0 p0 c0 {3,S} +1 X u0 p0 c0 +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 O u0 p2 c0 {3,S} {5,S} +5 H u0 p0 c0 {4,S} + + """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[1.93063496E-01, 2.88384322E-02, -1.13116346E-05, -5.04671551E-09, 4.14390397E-12, - -3.09776091E+03, 4.76068688E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.67774942E+01, -1.57411973E-02, 2.80704427E-05, -1.49721483E-08, 2.68245819E-12, - -7.74608865E+03, -8.12380722E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.0356460517609796, 0.024037644863322157, -3.107154442970579e-05, 2.127465910347592e-08, -5.936338916055722e-12, -26215.140603534754, 0.8423575722048966], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.320908348369045, -0.004524717722003204, 8.146707072951768e-06, -4.398961272374802e-09, 7.961302458547478e-13, -28220.060846785404, -40.56221379280525], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.944 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 12.0 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 29.74 and 57.23,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", ) entry( - index = 82, - label = "CH3CHCH2X", - molecule = + index = 60, + label = "NH3X", + molecule = """ -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 X u0 p0 c0 +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-1.01283183E+00, 3.96054673E-02, -2.41796124E-05, 3.23567437E-09, 1.99314176E-12, - -1.04789510E+04, 3.34183380E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.95941002E+01, -1.84981215E-02, 3.29579796E-05, -1.75535179E-08, 3.14139881E-12, - -1.61123060E+04, -1.02828351E+02], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.713 eV. - """, - metal="Pt", - facet="111", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.5632758919585985, 0.014266198380516518, -1.297395417218e-05, 7.268783904885332e-09, -1.6907465693521607e-12, -15232.900786901666, -4.452591958023614], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.417079534292768, -0.007111067690577012, 1.2402771045542844e-05, -6.3880652311414095e-09, 1.1128397777111e-12, -17003.48478500265, -39.256700328655924], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", ) entry( - index = 83, - label = "XCH2CH2CH3", - molecule = + index = 61, + label = "XCN", + molecule = """ -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} -3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 X u0 p0 c0 {2,S} +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,T} +3 N u0 p1 c0 {2,T} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-5.78976324E-01, 3.71915827E-02, -1.22898025E-05, -8.77177071E-09, 6.04039735E-12, - -1.43963383E+04, 1.47277870E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[2.15363954E+01, -2.15932574E-02, 3.85299240E-05, -2.05691913E-08, 3.68755975E-12, - -2.06392762E+04, -1.13399138E+02], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.333 eV. - """, - metal="Pt", - facet="111", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.7671501926646207, 0.004179533631941145, -5.164607743638101e-06, 4.281739579109777e-09, -1.5327069879359516e-12, 6753.8260203800055, -16.44866513851015], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[5.522342266148612, -0.0014872427813327454, 2.711546949928347e-06, -1.4880463699830897e-09, 2.725086073803661e-13, 6288.040623887429, -25.372445299054252], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", ) entry( - index = 84, + index = 62, + label = "XNHCH3", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.5872221349012045, 0.021884270599099157, -9.092121797012328e-06, -3.2012964852407535e-09, 2.9345614276199e-12, -5750.200682471592, -3.0977138605766337], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.083473779701674, -0.01198298477007132, 2.1302933514614128e-05, -1.130980789728262e-08, 2.0190212524053155e-12, -9234.273858508921, -67.81731223292809], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 63, + label = "XNHCHO", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 H u0 p0 c0 {3,S} +3 N u0 p1 c0 {1,S} {2,S} {5,S} +4 H u0 p0 c0 {5,S} +5 C u0 p0 c0 {3,S} {4,S} {6,D} +6 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.5697161361949867, 0.02688818075889117, -2.5056284180623917e-05, 1.146336855720521e-08, -1.867258641769468e-12, -32910.503989525634, -3.354236050343962], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.974045935513386, -0.007721478316922923, 1.3817672610535578e-05, -7.4052216195143655e-09, 1.33270402028631e-12, -35890.83483622142, -61.470335351211986], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 64, + label = "XCHOH", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.50070887996909, 0.020387521081802598, -1.8341243242455437e-05, 8.052130964312552e-09, -1.1760149275079393e-12, -26303.989028214288, 7.422656035871933], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.40355860509355, -0.006564518653398889, 1.1718367467161162e-05, -6.258471900887298e-09, 1.12274947821416e-12, -28634.209047059507, -37.96810045550923], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 58.4,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 65, + label = "XCXCCH3", + molecule = +""" +1 C u0 p0 c0 {2,S} {7,T} +2 C u0 p0 c0 {1,S} {8,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {1,T} +8 X u0 p0 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.17029024801610773, 0.0268182450445098, -2.118802075257814e-05, 8.20992879089674e-09, -1.0277651826883892e-12, 3400.7867599092597, 4.199457412783353], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.950283389141536, -0.010553854796415922, 1.889093754738386e-05, -1.012621653934156e-08, 1.8215285473882093e-12, -38.63164086305369, -61.34926197134298], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 66, label = "CH3CH2CH3X", - molecule = + molecule = """ 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} @@ -2723,31 +2350,33 @@ 11 H u0 p0 c0 {3,S} 12 X u0 p0 c0 """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[2.15856144E+00, 2.48539972E-02, 1.53525973E-05, -3.25302366E-08, 1.35067652E-11, - -1.91073818E+04, -8.74139325E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[2.32832355E+01, -2.45407014E-02, 4.37313468E-05, -2.33036993E-08, 4.17150293E-12, - -2.54338716E+04, -1.20201845E+02], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.241 eV. - """, - metal="Pt", - facet="111", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.1585581863369327, 0.024854007498684647, 1.5352589861863806e-05, -3.2530236035268404e-08, 1.3506761347584495e-11, -19107.381252932686, -8.741377463172444], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[23.283228357038233, -0.024540691481903347, 4.373133656386623e-05, -2.3303694764893882e-08, 4.171502185094242e-12, -25433.867652436376, -120.20180268817303], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", ) entry( - index = 85, + index = 67, label = "CH2XCCH3", - molecule = + molecule = """ 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {3,D} {9,S} @@ -2759,107 +2388,1944 @@ 8 H u0 p0 c0 {3,S} 9 X u0 p0 c0 {2,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-2.72979307E+00, 4.77487399E-02, -4.57827060E-05, 2.34519012E-08, -4.78486001E-12, - -9.27216894E+03, 9.23470861E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.78566754E+01, -1.57310158E-02, 2.81077398E-05, -1.50276611E-08, 2.69754383E-12, - -1.46254983E+04, -9.54811248E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.195 eV. - """, - metal="Pt", - facet="111", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.729799321094273, 0.04774875974020035, -4.5782720231629656e-05, 2.3451902359183242e-08, -4.784878137047558e-12, -9272.167821533627, 9.23473895211129], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.856640051434304, -0.015730966508547484, 2.8107689274754105e-05, -1.502763849849372e-08, 2.6975400904649e-12, -14625.479002899463, -95.48091574101521], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", ) entry( - index = 86, - label = "CH3XCHCH3", - molecule = + index = 68, + label = "XCH2CH2XCH2", + molecule = """ -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 X u0 p0 c0 {1,S} +10 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-1.40036274E-01, 3.58616425E-02, -1.11021659E-05, -8.97397908E-09, 5.91635074E-12, - -1.50153594E+04, -9.77178836E-01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[2.15065179E+01, -2.15386628E-02, 3.84133775E-05, -2.04904605E-08, 3.67103983E-12, - -2.11387596E+04, -1.13463590E+02], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.157 eV. - """, - metal="Pt", - facet="111", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.876498538219424, 0.050410961179657245, -4.037089364111962e-05, 1.4788252070062394e-08, -1.2397132463947148e-12, -10881.041319707507, 15.749957186446128], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[19.660127704274004, -0.018925442308153313, 3.3821160292992076e-05, -1.8093152908561352e-08, 3.249415043434457e-12, -17157.62487630946, -104.75673421506201], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", ) entry( - index = 87, - label = "XCH2XCHXCH2", - molecule = + index = 69, + label = "CH3OCH3X", + molecule = """ -1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {11,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 X u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.3727155297520173, 0.011948614721576689, 2.7150442893396317e-05, -3.885262821261e-08, 1.4940585792720143e-11, -31441.4131972872, -7.758943923505084], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[18.516662011189382, -0.019074667402888438, 3.401223628625084e-05, -1.8145941051450386e-08, 3.251440881733763e-12, -36199.82588886947, -88.7571775732124], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 67.3,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 70, + label = "OHXCNH", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 H u0 p0 c0 {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 N u0 p1 c0 {4,D} {6,S} +6 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.25359747125502013, 0.03316645059515096, -4.2635363743570896e-05, 2.8610013767743077e-08, -7.693956409845132e-12, -27088.196679212437, 5.808127430174561], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.171428937865954, -0.006471958666490914, 1.148563702969594e-05, -6.073125879012102e-09, 1.081565316164111e-12, -29818.67148211447, -51.16808406751664], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 15.1 and 62.25,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 71, + label = "CH3XCHXCH2", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 X u0 p0 c0 {2,S} 11 X u0 p0 c0 {3,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-3.02780964E+00, 4.86827920E-02, -4.64697726E-05, 2.28751861E-08, -4.23877600E-12, - -9.04793299E+03, 1.15070732E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.77787700E+01, -1.55322169E-02, 2.76898539E-05, -1.47575432E-08, 2.64275606E-12, - -1.44350078E+04, -9.42606313E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.196 eV. - """, - metal="Pt", - facet="111", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.3443421445817303, 0.04526677297402831, -3.344769958431689e-05, 1.0361238140271254e-08, -1.3049751954688255e-13, -14263.710119640318, 8.41337917748708], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[19.655419044313952, -0.018621890585014664, 3.322656264203289e-05, -1.7733435491462823e-08, 3.1788162559847158e-12, -20182.087951637237, -104.46649209889019], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 72, + label = "XCH2", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.230071397663444, 0.02922230492068527, -4.331550102355607e-05, 3.3142820009992894e-08, -9.964716603519656e-12, -222.25530871267014, 8.30175060971999], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[6.834593051930907, -0.005149254345543626, 9.154900952399453e-06, -4.8491696136799125e-09, 8.637658608321683e-13, -2258.9732041299126, -36.22149889077965], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 73, + label = "XCHCO", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.04254935440883842, 0.027932823795898315, -3.942775135867983e-05, 2.937991628387392e-08, -8.786789264602963e-12, -16029.13269907261, 4.03640870027108], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.117733506574382, -0.005002050286644842, 8.996340998406024e-06, -4.846541563089684e-09, 8.752661556523988e-13, -18154.040551305363, -40.93660920332789], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 38.0 and 95.1,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 74, + label = "XCHXCXC", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,D} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {6,D} +3 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,D} +6 X u0 p0 c0 {2,D} +7 X u0 p0 c0 {3,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.9848871326035258, 0.03601483344827752, -5.0652436068441856e-05, 3.628432243992061e-08, -1.0380463210322537e-11, 22586.193048850495, 1.6647093356298557], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.257823446292662, -0.0048651367784269565, 8.797725025607717e-06, -4.777700946316846e-09, 8.686587296736319e-13, 19982.42867718349, -53.96723369238215], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 75, + label = "XNCH3", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.4987376583938574, 0.020575203329311727, -1.2687807227592196e-05, 2.0580218649546865e-09, 8.052493799963351e-13, -5253.699164955384, -3.116352064255457], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.222910672801934, -0.009612822436863976, 1.7159491347730213e-05, -9.163523736890461e-09, 1.643349158286699e-12, -8195.192376579866, -58.400948082693645], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 76, + label = "XNNO", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.366212466475686, 0.019020755329734976, -2.6531539297715955e-05, 1.901896765411244e-08, -5.525648718992467e-12, -1128.3056472722722, -10.664663135943652], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.334162438965064, -0.002320014384334396, 4.27361527366728e-06, -2.380223420103809e-09, 4.4120752542054135e-13, -2537.8291001832467, -40.31025900442854], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 77, + label = "XNHXCO", + molecule = +""" +1 X u0 p0 c0 {4,S} +2 X u0 p0 c0 {5,S} +3 H u0 p0 c0 {4,S} +4 N u0 p1 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {2,S} {4,S} {6,D} +6 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.6717552649086471, 0.024196114205772633, -3.0224133412150824e-05, 1.9895414249105653e-08, -5.3401890565958715e-12, -28756.775772737397, -7.690249213748317], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.180353531463835, -0.004638294019722697, 8.319828024271381e-06, -4.468738796550366e-09, 8.05812511578085e-13, -30834.319124239773, -50.318252342490425], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 78, + label = "XCHCHCH3", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.19305972258692997, 0.028838444208012237, -1.1311643252938327e-05, -5.046714820348226e-09, 4.143908328919645e-12, -3097.760240284197, 4.760705180598958], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[16.77750346417998, -0.015741210151712794, 2.8070455953176596e-05, -1.497215425395219e-08, 2.6824591745406734e-12, -7746.093514776256, -81.23812676790907], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 79, + label = "XO", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.29447758737461366, 0.014416268368780336, -2.6132274716597896e-05, 2.19005960702076e-08, -6.980197262178007e-12, -16461.923101903205, -0.1994364663449193], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[2.902441066530188, -0.00033857631003595914, 6.433642615608704e-07, -3.663229139884261e-10, 6.900876877074478e-14, -17049.743869260194, -15.255938164267217], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 80, + label = "CH3XCO", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.2303812875933364, 0.021364197591551247, -1.0987964053318556e-05, -4.0854759822882103e-10, 1.7279200745627597e-12, -35988.8559769579, 0.4124679531891413], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.896110212786931, -0.010602930836050555, 1.8955766424558903e-05, -1.014588758269268e-08, 1.8229290835573665e-12, -39236.93098665937, -59.95424168175581], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 23.8 and 88.9,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 81, + label = "XC", + molecule = +""" +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.9435117412246647, 0.019776748061822925, -3.3633669965892776e-05, 2.69027205608612e-08, -8.279588621352525e-12, 7000.566134624146, 7.174711632768557], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[2.8134790637397984, -0.0006939624330756862, 1.3030903022972307e-06, -7.38705282440372e-10, 1.3879664369318713e-13, 6060.023228861904, -15.57387405331816], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 82, + label = "CO2X", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +4 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.009596244858614, 0.013359762089486851, -1.6230395188513717e-05, 1.1002958821921981e-08, -3.144849384765542e-12, -57517.981396940806, -2.5929267513391157], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[6.982981854268909, -0.003098712112713326, 5.6288267144297645e-06, -3.0784726583392297e-09, 5.624487853420682e-13, -58769.638970188396, -27.65200824753493], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 10.8 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 83, + label = "H2X", + molecule = +""" +1 X u0 p0 c0 +2 H u0 p0 c0 {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.864064029783179, 0.0007534567621938237, -1.6557146443906212e-06, 1.5522321845571488e-09, -4.4678199899427846e-13, -1689.2750300266403, -8.85806483523984], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[4.068797059263744, -0.0004958074785788374, 6.592350997545732e-07, -1.7259805793240392e-10, 7.629710642176063e-15, -1700.7006351408422, -9.719180644962087], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 84, + label = "ONNCH3CH3X", + molecule = +""" +1 X u0 p0 c0 +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 N u0 p1 c0 {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.997163459676221, 0.025096367875411075, 1.3273981270537233e-05, -3.2292476608538905e-08, 1.3906144966522682e-11, -11839.802333583673, -7.722032869612473], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[23.93148816741965, -0.020915959681285554, 3.737406290573611e-05, -2.0002143005338437e-08, 3.5937325770765385e-12, -17811.424730955972, -112.97985763374597], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 41.92 and 44.79,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 85, + label = "XOXO", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S}""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.2231431046088153, 0.01834145979288753, -3.038634051719904e-05, 2.3891593837292015e-08, -7.2681380168047015e-12, -14365.309881265854, -5.827717145830172], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[5.792957355107627, -0.000775278020373442, 1.4507039279134061e-06, -8.206168955010979e-10, 1.5395183363812744e-13, -15295.468660395283, -27.814778952989386], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 86, + label = "CH3NXNOH", + molecule = +""" +1 X u0 p0 c0 {7,D} +2 N u0 p2 c-1 {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 N u0 p0 c+1 {1,D} {2,S} {8,S} +8 O u0 p2 c0 {7,S} {9,S} +9 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.2298213432217238, 0.02857063804125655, -1.496333096725277e-05, -5.176144688234251e-10, 2.3810124389470935e-12, -9878.914821372251, -3.8813822966699973], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.662164907289366, -0.013767036681277524, 2.4610325704575188e-05, -1.317144779378733e-08, 2.3665202505494713e-12, -14167.283145861678, -83.71182114305013], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 11.99 and 57.8,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 87, + label = "H2NOHX", + molecule = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.3799277144153752, 0.017751048374544384, -1.2085009646792297e-05, 2.5391485883052004e-09, 6.810061003660516e-13, -16022.53055473836, -0.2827546322895884], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.249398692011312, -0.007938517464891128, 1.394200118309795e-05, -7.265191809821805e-09, 1.2784305304423827e-12, -18391.28867573014, -45.75607181654314], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 21.45 and 69.68,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 88, + label = "XCH2XCH2", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.671928380296754, 0.03806453544601215, -3.824364034033048e-05, 2.0402333100490047e-08, -4.2892849768500005e-12, -8535.337937966906, 10.504117350751589], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.22900797879716, -0.011870677654334062, 2.11521841314246e-05, -1.1264170391874369e-08, 2.0156707850116316e-12, -12611.641183420634, -70.11909663641367], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 89, + label = "OCHNH2X", + molecule = +""" +1 X u0 p0 c0 +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 N u0 p1 c0 {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.9695826145588105, 0.020522910467802736, -1.1621303537285643e-05, 6.215947121188319e-10, 1.3989988265619881e-12, -36064.47791021954, -2.354813787499431], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.866079513329586, -0.009800423892010647, 1.7404572685183046e-05, -9.223255361972795e-09, 1.6448101392275288e-12, -39062.54944725006, -58.594587650619204], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 29.77 and 83.13,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 90, + label = "XCHXCHXCH", + molecule = +""" +1 C u0 p0 c0 {7,D} {2,S} {4,S} +2 C u0 p0 c0 {8,S} {1,S} {3,S} {5,S} +3 C u0 p0 c0 {9,D} {2,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {1,D} +8 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.928547982226252, 0.055347224152330024, -7.064619241191545e-05, 4.678540699667859e-08, -1.2437677666673803e-11, 3146.1516286150872, 18.28104899467152], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.083440579108537, -0.010265272318696563, 1.8411704037878588e-05, -9.893058752235126e-09, 1.7833995421376626e-12, -1420.153185004956, -76.6280144936056], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 91, + label = "XCHXO", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 O u0 p2 c0 {2,S} {3,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.8730945145744824, 0.01932591651963461, -2.4337288058073702e-05, 1.6132669529287834e-08, -4.3452685233347906e-12, -24557.57969481255, -2.940430061881125], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.634552929378818, -0.00373565753306562, 6.726647908112743e-06, -3.634375865529283e-09, 6.579565431917768e-13, -26201.780069929955, -36.77911518578289], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 92, + label = "XCNH", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.057365593707134, 0.018785524577517754, -2.938071828696827e-05, 2.3501879626712106e-08, -7.340233774627739e-12, -2449.4017387870063, -10.421533427695135], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.609520992494424, -0.002985913866322768, 5.278296555000554e-06, -2.7673936978931187e-09, 4.893077530618933e-13, -3667.4328373635954, -37.53349411092843], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 93, + label = "XCCHXCH2", + molecule = +""" +1 C u0 p0 c0 {7,D} {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {8,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {1,D} +8 X u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.325697207973752, 0.052276209808796874, -6.524821177224823e-05, 4.254893570548873e-08, -1.1179374992415796e-11, 637.3624707397773, 15.786103875881018], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.035499648684327, -0.010328872436853105, 1.85144275765406e-05, -9.939823448763025e-09, 1.7906302020390325e-12, -3813.9842963509454, -76.07103631506996], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 94, + label = "XCHXCXCH", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,D} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 C u0 p0 c0 {2,S} {8,D} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 X u0 p0 c0 {1,D} +7 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.338354442903763, 0.054935658346410024, -8.043484188784984e-05, 5.942975881630762e-08, -1.7339191803730213e-11, 9301.364773494703, 15.17531455869554], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.219609316633798, -0.007225593312563003, 1.2980724661474071e-05, -6.981190875436321e-09, 1.259479238125277e-12, 5568.507874900572, -66.26226315601645], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 95, + label = "CH4X", + molecule = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.854963190191201, -0.005541352146191829, 3.011981211984818e-05, -2.992259178960762e-08, 1.0050251495844049e-11, -11709.627880906233, -9.256212644947741], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.541393802389278, -0.010402513459215392, 1.8377740057320232e-05, -9.667651326969172e-09, 1.712113796559036e-12, -13447.56139155249, -35.56384349771318], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 96, + label = "XCHCH3", + molecule = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.0296505618963183, 0.030564388351008547, -2.573339947448623e-05, 1.1293814582996451e-08, -1.8218102198128518e-12, -5642.152738908397, 2.661800407957176], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.238947633456396, -0.012066243521202133, 2.1530927686058267e-05, -1.1489308805950374e-08, 2.0590196854474402e-12, -9430.595852152625, -70.2795488210599], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 97, + label = "HC(O)XO", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.654522187759569, 0.015399204618219127, -1.0183843920249032e-05, 1.7530408697863282e-09, 5.796142718035787e-13, -45905.81908290574, -11.08112248928635], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.183628084500272, -0.0054815561428007975, 9.935047020584658e-06, -5.424764871503284e-09, 9.90183936538719e-13, -47988.504077039004, -49.97906870532997], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 98, + label = "CH3XCOH", + molecule = +""" +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {8,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 X u0 p0 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.2647794270171597, 0.030351793367030033, -2.0473808973331654e-05, 4.470368545264202e-09, 8.498142387679998e-13, -35099.09047288716, 6.533217326591428], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.898907986176589, -0.012891086688642686, 2.299990260511306e-05, -1.2274830910706834e-08, 2.2004947587732965e-12, -39216.41129106775, -71.46373716229328], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 58.0,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 99, + label = "XCHCHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,D} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.2534252592930923, 0.03273023230971289, -3.7549336347651624e-05, 2.3211474977732365e-08, -5.930848056387698e-12, -18953.711152191547, 9.926635513532794], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.179450910712191, -0.0077980928248902875, 1.4043712561806583e-05, -7.591809088068108e-09, 1.3748360645524598e-12, -22080.42353245255, -52.78348947784657], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 98.6,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 100, + label = "XCXCHCH3", + molecule = +""" +1 C u0 p0 c0 {8,T} {2,S} +2 C u0 p0 c0 {1,S} {9,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {1,T} +9 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.158935515063618, 0.03704251468301276, -3.123325289305005e-05, 1.299532108851229e-08, -1.8017602107366419e-12, -8316.817247191411, 2.959115564892998], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[15.804654358443338, -0.013393436414739883, 2.3947520166646413e-05, -1.2818034648818227e-08, 2.3031836911431005e-12, -12823.672437764186, -83.79743142943462], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 101, + label = "XCNO", + molecule = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T}, {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.3606812055829094, 0.014165741119406038, -1.8920034876906727e-05, 1.3801135001197637e-08, -4.178697974398651e-12, -3139.067769761262, -5.695726443073275], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.2138098621097955, -0.0025695692655428436, 4.704895113594066e-06, -2.598842889969052e-09, 4.785316546892411e-13, -4330.969350339876, -29.994754260294286], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 67.9 and 67.9,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 102, + label = "CH3NH2X", + molecule = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.9288908469196022, 0.01631863837581355, 6.612707436873752e-06, -1.790283949866309e-08, 7.848203527005099e-12, -16071.233556786872, 1.6939949071612705], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.774417869034094, -0.014595526992164157, 2.584779642414162e-05, -1.364659883617138e-08, 2.4255122231087387e-12, -19850.896128845452, -65.80621537833719], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 95.95,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 103, + label = "XNNH", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.13128416112695, 0.018402879969436646, -2.427790252895168e-05, 1.7224366790096025e-08, -4.97078537901173e-12, 10362.915504799552, -5.779500557674478], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.494135186661154, -0.0037972448834479857, 6.797285997298148e-06, -3.6381810422527367e-09, 6.538477544376298e-13, 8832.441061688372, -37.52196340150498], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 104, + label = "XNN", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p0 c+1 {1,D}, {3,D} +3 N u0 p2 c-1 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.8633034847803445, 0.00447274134417627, -7.657893264373758e-06, 7.56655396753431e-09, -2.8240306758178458e-12, -4964.96953449968, -7.401141450695354], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[4.411397333558405, -0.0016031848947045287, 2.888008716702244e-06, -1.5563243370502838e-09, 2.807780377934843e-13, -5330.643090772128, -15.027262402150276], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 56.8 and 56.8,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 105, + label = "XCHXCHCH3", + molecule = +""" +1 C u0 p0 c0 {9,D} {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,D} +10 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.57393752382407, 0.04773994433496034, -4.598075902632074e-05, 2.3513577988467583e-08, -4.74549935705454e-12, -8276.814665153393, 9.441573771652568], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.90804583938127, -0.01554928042668577, 2.7772972432876872e-05, -1.4841545994282823e-08, 2.6631345649390127e-12, -13591.708589312657, -94.69771305042104], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 106, + label = "XOCHCH2", + molecule = +""" +1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.2993590289976177, 0.03629507505554338, -3.944363019386016e-05, 2.3073417087596162e-08, -5.5051741108559596e-12, -16348.591069654402, -0.5242651314860174], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.089049634499672, -0.009905139055121031, 1.7696124240999526e-05, -9.456997661392868e-09, 1.6972916504405012e-12, -19991.366954451412, -73.24267899700494], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 107, + label = "XNHXCXNH", + molecule = +""" +1 X u0 p0 c0 {5,S} +2 X u0 p0 c0 {6,D} +3 X u0 p0 c0 {7,S} +4 H u0 p0 c0 {5,S} +5 N u0 p1 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {2,D} {5,S} {7,S} +7 N u0 p1 c0 {3,S} {6,S} {8,S} +8 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.465893494328092, 0.040326742804508854, -5.167768077838933e-05, 3.378400977387666e-08, -8.785376186660027e-12, 5520.035080050883, 4.137161831354298], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.15817082968341, -0.006887695723303913, 1.228645402794296e-05, -6.548938302997464e-09, 1.1738112876830724e-12, 2273.2112755182443, -63.78765014234281], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 108, + label = "XCH2CHCH2", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.336002996485873, 0.0409549712056197, -3.308969192793541e-05, 1.2340897201466682e-08, -1.0794828237206684e-12, -4138.3344115135615, 14.860392314439837], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[16.749750232948465, -0.015545077687185656, 2.7694700812801267e-05, -1.474786410170757e-08, 2.639181402087929e-12, -9207.0699608256, -82.77154674249263], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 74.2,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 109, + label = "XOXCNH", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,S} +3 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 N u0 p1 c0 {4,D} {6,S} +6 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.1382095149591014, 0.0282308858589733, -3.843757277652183e-05, 2.6868220618134602e-08, -7.519333579859374e-12, -21406.668803548884, -5.6223179121642595], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.261943194125891, -0.004316960996473441, 7.734084101523613e-06, -4.1449098034160916e-09, 7.462531399258285e-13, -23546.866086243484, -50.91350552146117], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 110, + label = "OXCNH2", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 N u0 p1 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.3347756970000422, 0.024001944929553876, -2.5656192715494082e-05, 1.4867701069805415e-08, -3.529700979146314e-12, -37457.855167048416, -0.6581568991046858], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.997091214982685, -0.0067959560913868, 1.2045689549684656e-05, -6.359630560617082e-09, 1.1313338890554778e-12, -39913.88832898837, -49.545589544198634], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 37.01 and 60.96,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 111, + label = "HCO2CH3X", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 O u0 p2 c0 {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.376886249031483, 0.017168302158811342, 1.0226301911290717e-05, -2.3112237422527253e-08, 9.759452808223773e-12, -54273.12327964879, -7.590703434367445], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.381507855457443, -0.014838932726415921, 2.6561063767874826e-05, -1.4250111465226413e-08, 2.565178273140125e-12, -58495.72464463097, -81.64682166136448], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 62.9 and 75.5,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 112, + label = "CH3XNXNOH", + molecule = +""" +1 X u0 p0 c0 {7,S} +2 X u0 p0 c0 {8,S} +3 C u0 p0 c0 {7,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 N u0 p1 c0 {1,S} {3,S} {8,S} +8 N u0 p1 c0 {2,S} {7,S} {9,S} +9 O u0 p2 c0 {8,S} {10,S} +10 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.4985899067737747, 0.03235521512552531, -2.157189765044062e-05, 4.167243773143873e-09, 1.189220221740312e-12, -9225.045497959023, -0.5266536594811804], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.602521998224887, -0.013353262510873848, 2.379895972007314e-05, -1.2680916803721156e-08, 2.2710689730396306e-12, -13602.68750075875, -83.4000352876333], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 43.28 and 91.29,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 113, + label = "XONH2", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.3860228690548224, 0.01664180070958826, -1.691944848682036e-05, 9.530145472170789e-09, -2.1792604911653112e-12, -8696.091538158425, -0.7177164604384512], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.443713882410815, -0.005684030598010781, 1.0035176681229939e-05, -5.2677814920604205e-09, 9.32181599258653e-13, -10498.54863075865, -36.467218292994794], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 32.89 and 61.93,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 114, + label = "OXNNH", + molecule = +""" +1 X u0 p0 c0 {3,S} +2 O u0 p3 c-1 {3,S} +3 N u0 p0 c+1 {1,S} {2,S} {4,D} +4 N u0 p1 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.9328990041902597, 0.025594416441077662, -2.992923842063736e-05, 1.7922510788053372e-08, -4.3129092664097374e-12, -2158.556935279922, -4.323548803376326], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.189899521001854, -0.004837262777332801, 8.704529743823447e-06, -4.700779187954059e-09, 8.512912467357585e-13, -4454.658173000462, -50.903801324359165], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 115, + label = "XNCO", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.909339257180611, 0.015109869204267344, -2.0359935894131893e-05, 1.4975414475927186e-08, -4.539495935412317e-12, -21677.28169326556, -3.189178505591901], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.0796245419535895, -0.002883572108895685, 5.257875948923466e-06, -2.8882221856448178e-09, 5.294849114943783e-13, -22938.003939797145, -29.03240824156009], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 79.59 and 79.64,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 116, + label = "XCCH2", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.3537168320081558, 0.027380497214718674, -3.861263541683069e-05, 2.9270145806938097e-08, -8.860747020350934e-12, 12563.11464113033, -2.856802582598279], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.507386199331888, -0.005965214859330341, 1.0615013047056207e-05, -5.6303433478661636e-09, 1.0041363772917085e-12, 10425.23076537468, -48.1889470991562], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 117, + label = "XCXCCH2", + molecule = +""" +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.2710400479545125, 0.042753919623597, -5.6165265498022976e-05, 3.844193026667482e-08, -1.0600420168224058e-11, 12982.520960071797, 6.93065379542832], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.129040622997985, -0.0075721888366530946, 1.3601585797108142e-05, -7.320888786774163e-09, 1.3215753793914062e-12, 9546.183074706463, -64.82512253351541], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 118, + label = "XCH2CHO", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.528087055181124, 0.02857834721648984, -2.223493897999984e-05, 7.78829680004498e-09, -5.933623265363172e-13, -26143.788709758326, 7.519459865290672], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.978148363086962, -0.010727802631054727, 1.923681044853637e-05, -1.0341449654840112e-08, 1.8645491290890467e-12, -29780.011357836665, -61.77926305676107], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 58.8 and 75.3,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 119, + label = "XNO", + molecule = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.861978139702, 0.012267712827676622, -1.7731771898190192e-05, 1.3155375661569419e-08, -3.940110211157303e-12, -13204.300480448956, -9.289679054876098], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[5.603255701316299, -0.0013940149474614871, 2.573609745219915e-06, -1.4363138871988452e-09, 2.6664790772466233e-13, -14076.603938881897, -27.81226494128604], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 120, + label = "CH3OCH2OHX", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 O u0 p2 c0 {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.3594895290935365, 0.026577920029637908, 4.854347893811019e-06, -2.3300735564299874e-08, 1.080240452560062e-11, -56331.898492973596, -2.7290661309693327], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[21.248869847069475, -0.019320918938579023, 3.4415805860354394e-05, -1.8332023497245443e-08, 3.281693142243804e-12, -61863.71438911444, -101.87023226406923], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", ) entry( - index = 88, + index = 121, label = "XOC(O)XO", - molecule = + molecule = """ 1 C u0 p0 c0 {2,D} {3,S} {4,S} 2 O u0 p2 c0 {1,D} @@ -2868,526 +4334,432 @@ 5 X u0 p0 c0 {3,S} 6 X u0 p0 c0 {4,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[2.60792367E-01, 2.96600289E-02, -3.74624110E-05, 2.35857040E-08, -5.97915120E-12, - -6.29096622E+04, 4.32145289E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.00467898E+01, -3.51638045E-03, 6.49177075E-06, -3.63351445E-09, 6.76297410E-13, - -6.52851340E+04, -4.46692931E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.2607884856984228, 0.029660041183224028, -3.746241988003589e-05, 2.3585704709074063e-08, -5.9791502980121475e-12, -67629.99391308622, 4.317566625811727], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.046792119421534, -0.0035163837471446748, 6.491774135131538e-06, -3.63351596817553e-09, 6.762976607156029e-13, -70005.46750911395, -44.673212142991225], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298, 'K'), - Tmax=(2000, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.027 eV. - The two lowest frequencies, 89.5 and 92.5 cm-1, where replaced by the 2D gas model. - The heat of formation of CO3 was corrected by +0.41 eV since the BEEF-vdW functional overestimates the binding energy (see SI of DOI:10.1039/c0ee00071j)""", - metal="Pt", - facet="111", +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 89.5 and 92.5,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", ) entry( - index = 89, - label = "XOC(OH)O", - molecule = + index = 122, + label = "CH2COX", + molecule = """ -1 O u0 p2 c0 {4,S} {6,S} -2 O u0 p2 c0 {4,S} {5,S} -3 O u0 p2 c0 {4,D} -4 C u0 p0 c0 {1,S} {2,S} {3,D} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} -6 X u0 p0 c0 {1,S} +6 X u0 p0 c0 """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[1.01328212E+00, 3.26276222E-02, -3.70609785E-05, 2.09604143E-08, -4.66693351E-12, - -7.71489241E+04, -4.75360743E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.28523534E+01, -5.70824836E-03, 1.02858082E-05, -5.56715984E-09, 1.01065309E-12, - -8.01059462E+04, -6.44494097E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.3891834425750581, 0.029211277410396207, -3.686306151947091e-05, 2.577720747368924e-08, -7.388351945821803e-12, -22839.999178376995, 3.258481265545784], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.099152696179464, -0.00740803758014022, 1.3248009828239301e-05, -7.0846351626462554e-09, 1.271765079735496e-12, -25460.56413197751, -50.37066777803927], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298, 'K'), - Tmax=(2000, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). Based on DFT calculations by Bjarne Kreitz from Brown University. PAW DFT calculations were performed with Quantum Espresso using the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied:kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', fmax=2.5e-2. DFT binding energy: -2.365 eV. The heat of formation of HCO3 was corrected by +0.41 eV since the BEEF-vdW functional overestimates the binding energy (see SI of DOI:10.1039/c0ee00071j)""", - metal="Pt", - facet="111", +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", ) entry( - index = 90, - label = "HCOOHX", - molecule = + index = 123, + label = "XOH", + molecule = """ -1 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,S} {2,D} {4,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[2.35698005E+00, 1.65817950E-02, -8.93246966E-06, -5.96590960E-10, 1.65711542E-12, - -5.36942403E+04, -5.43199062E-01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.10477913E+01, -7.24274370E-03, 1.29091018E-05, -6.88021503E-09, 1.23289550E-12, - -5.60975560E+04, -4.54728471E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.6898519796340031, 0.011560723280555569, -1.817207466966703e-05, 1.4019490013326949e-08, -4.134118961468191e-12, -20428.63267855089, 2.129079946916434], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[3.959399298266145, -0.0016598677646833847, 2.8312663882910362e-06, -1.4039369865093347e-09, 2.370107070168396e-13, -21107.36734428751, -13.688872370829205], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.216 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 12.0 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 80.8 and 80.8,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", ) entry( - index = 91, - label = "HCO2CH3X", - molecule = + index = 124, + label = "XCH2CH3", + molecule = """ -1 O u0 p2 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 O u0 p2 c0 {2,S} {5,S} -5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} -9 X u0 p0 c0 +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[3.37688850E+00, 1.71682950E-02, 1.02263070E-05, -2.31122378E-08, 9.75945366E-12, - -5.42731237E+04, -7.59071433E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.73815092E+01, -1.48389347E-02, 2.65610657E-05, -1.42501123E-08, 2.56517842E-12, - -5.84957255E+04, -8.16468299E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.11893124833978236, 0.025418106629255515, -9.60813723896004e-06, -4.295184920885645e-09, 3.4643578480313606e-12, -10688.179958429191, -0.7380431667168059], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[15.060759437781124, -0.014857617902346767, 2.646305942786631e-05, -1.4088105047881865e-08, 2.519977650362168e-12, -14878.772033061949, -78.2120077633692], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.318 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 62.9 and 75.5 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", ) entry( - index = 92, - label = "H2C(XO)OCH3", - molecule = + index = 125, + label = "XCH2NH2", + molecule = """ -1 O u0 p2 c0 {2,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} -3 H u0 p0 c0 {2,S} -4 O u0 p2 c0 {2,S} {5,S} -5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {2,S} -10 X u0 p0 c0 {1,S} +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[1.68079896E+00, 3.12126215E-02, -8.07893400E-06, -1.08377033E-08, 6.48220713E-12, - -4.78005666E+04, -5.80786049E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[2.04132198E+01, -1.73601838E-02, 3.10764492E-05, -1.66713256E-08, 3.00083064E-12, - -5.31436983E+04, -1.03396841E+02], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -1.997 eV. - """, - metal="Pt", - facet="111", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.45569245573642814, 0.026371170970668587, -2.119315323144256e-05, 8.246547427954872e-09, -8.510583322022998e-13, -10507.593812741603, 6.940776949993572], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.091021176024213, -0.011033050657229601, 1.948440782141599e-05, -1.0237438997912486e-08, 1.8128750369440557e-12, -13823.173715535097, -57.16806380587336], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 76.79,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", ) entry( - index = 93, - label = "H2C(XO)XO", - molecule = + index = 126, + label = "XOXNO", + molecule = """ -1 O u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 O u0 p2 c0 {2,S} {7,S} -6 X u0 p0 c0 {1,S} -7 X u0 p0 c0 {5,S} +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,D} +3 O u0 p2 c0 {1,S} {4,S} +4 N u0 p0 c+1 {3,S} {2,D} {5,S} +5 O u0 p3 c-1 {4,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[3.69923804E-01, 2.86585416E-02, -2.78936419E-05, 1.36526428E-08, -2.53912516E-12, - -3.69195622E+04, -3.70031423E-01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.22233961E+01, -7.74165833E-03, 1.39418350E-05, -7.54192659E-09, 1.36669487E-12, - -4.00006152E+04, -6.06800543E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.554 eV. - """, - metal="Pt", - facet="111", -) + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.9935249972872466, 0.019188099593394046, -2.429251893386779e-05, 1.547806119453079e-08, -3.999510495247158e-12, -22647.3799201683, 1.4914047355837052], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.3549857194819666, -0.002362712934473869, 4.361156004630767e-06, -2.4396412345899768e-09, 4.538688010482443e-13, -24195.90960990747, -30.368811439276016], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 63.4 and 94.07,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) entry( - index = 94, - label = "XOCH2CH3", - molecule = + index = 127, + label = "CH3CHOX", + molecule = """ -1 O u0 p2 c0 {2,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 X u0 p0 c0 {1,S} +8 X u0 p0 c0 """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[4.61067651E-01, 2.53309271E-02, -2.95243491E-06, -1.26602001E-08, 6.61140934E-12, - -2.62713434E+04, 3.45861454E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.67501781E+01, -1.61554398E-02, 2.88603109E-05, -1.54358268E-08, 2.77154673E-12, - -3.09596398E+04, -8.15974052E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.7686503489171215, 0.01542091036029991, 5.7678671325625765e-06, -1.5827036114196573e-08, 6.751805874198409e-12, -30120.300922459614, -5.059374506169936], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.847750289631566, -0.013358196437016788, 2.3868930992592283e-05, -1.2769340494758564e-08, 2.293053251332945e-12, -33716.20879814536, -68.67480973712077], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -1.905 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 92.3 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 30.5 and 72.0,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", ) entry( - index = 95, - label = "XCCCH2", - molecule = + index = 128, + label = "XNXNO", + molecule = """ -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,D} -3 C u0 p0 c0 {2,D} {6,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {3,D} +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,D} +3 N u0 p1 c0 {1,D} {4,S} +4 N u0 p0 c+1 {2,D} {3,S} {5,S} +5 O u0 p3 c-1 {4,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-3.82821995E-01, 3.18369145E-02, -4.01391269E-05, 2.76197052E-08, -7.78850595E-12, - 1.14918022E+04, 5.75967137E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.11180258E+01, -7.40595551E-03, 1.32616442E-05, -7.10517630E-09, 1.27762668E-12, - 8.68012627E+03, -5.18344590E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.3310333521335915, 0.024146766279956305, -3.506378568590779e-05, 2.529021162187046e-08, -7.269035813588719e-12, 4631.467738297873, -6.608641604265827], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.420679967326969, -0.002119675924606964, 3.923915474448427e-06, -2.199549269866415e-09, 4.0981950716182524e-13, 3015.810997384837, -41.56605401170923], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.773 eV. - - The two lowest frequencies, 12.0 and 99.7 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", -) +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: -entry( - index = 96, - label = "XCXCCH2", - molecule = -""" -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,S} {6,S} -3 C u0 p0 c0 {2,S} {7,T} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,S} -7 X u0 p0 c0 {3,T} -""", - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-2.27103445E+00, 4.27539019E-02, -5.61652527E-05, 3.84419292E-08, -1.06004164E-11, - 1.29825200E+04, 6.93062665E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.21290474E+01, -7.57219828E-03, 1.36015955E-05, -7.32089312E-09, 1.32157610E-12, - 9.54617923E+03, -6.48251627E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.648 eV. - """, - metal="Pt", - facet="111", -) +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow -entry( - index = 97, - label = "XCCH2CH3", - molecule = -""" -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,T} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 X u0 p0 c0 {3,T} +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-4.07836856E-01, 3.38179738E-02, -1.82365043E-05, -2.17799277E-10, 2.78237156E-12, - -1.53008520E+04, 3.03397088E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.76952935E+01, -1.61873878E-02, 2.89121382E-05, -1.54560860E-08, 2.77424705E-12, - -2.03063191E+04, -9.05055229E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -6.099 eV. - """, - metal="Pt", - facet="111", + metal = "Pt", + facet = "111", ) entry( - index = 98, - label = "XCCH2OH", - molecule = + index = 129, + label = "CH3CH2OHX", + molecule = """ -1 O u0 p2 c0 {2,S} {6,S} +1 O u0 p2 c0 {2,S} {9,S} 2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {7,T} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} -7 X u0 p0 c0 {3,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 X u0 p0 c0 """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-4.14367704E-01, 2.97866357E-02, -2.42611023E-05, 8.22145796E-09, -2.81785012E-13, - -2.93330896E+04, 7.21907667E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.30250135E+01, -9.79365971E-03, 1.74609646E-05, -9.31041024E-09, 1.66893053E-12, - -3.28968547E+04, -6.15413406E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.4414138418118525, 0.020141859424894347, 1.0044446840284764e-05, -2.463246133813414e-08, 1.0643657854156933e-11, -32702.780947610514, -2.1625230684937087], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[18.59927922849303, -0.017944234862440914, 3.188095317172687e-05, -1.6915790412408206e-08, 3.018709497642978e-12, -37500.61269456679, -87.27524842158932], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -5.950 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow - The two lowest frequencies, 12.0 and 51.0 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", ) entry( - index = 99, - label = "XCCHO", - molecule = + index = 130, + label = "XNCNH", + molecule = """ -1 O u0 p2 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {5,T} -4 H u0 p0 c0 {2,S} -5 X u0 p0 c0 {3,T} +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 N u0 p1 c0 {3,D} {5,S} +5 H u0 p0 c0 {4,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-1.54881082E-01, 2.46650429E-02, -2.78829260E-05, 1.67435167E-08, -4.17255119E-12, - -2.35262603E+04, 5.36194261E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[9.17648225E+00, -5.39008423E-03, 9.76740931E-06, -5.32718475E-09, 9.71578780E-13, - -2.58913224E+04, -4.17960043E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.8242890383969044, 0.02601751304184486, -3.764246912888286e-05, 2.8538893768921333e-08, -8.616190420976025e-12, 8533.634926128394, 0.7718530492042515], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.101367827021647, -0.00456807440908673, 8.155002280320334e-06, -4.3442101951809755e-09, 7.779507962299416e-13, 6625.473807486098, -40.10483055074011], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -5.377 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 20.1 and 76.7 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", -) +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow -entry( - index = 100, - label = "XCCO", - molecule = -""" -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,D} {4,D} -3 C u0 p0 c0 {1,D} {2,D} -4 X u0 p0 c0 {2,D} +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 54.13 and 75.02,where replaced by the 2D gas model. """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[4.82296413E-01, 2.58715605E-02, -3.93603870E-05, 3.04629746E-08, -9.36533490E-12, - -2.01168302E+04, -3.57376015E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[8.07081859E+00, -3.00851572E-03, 5.51539311E-06, -3.04805549E-09, 5.61469009E-13, - -2.18315109E+04, -4.08625858E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -5.276 eV. - """, - metal="Pt", - facet="111", + metal = "Pt", + facet = "111", ) entry( - index = 101, - label = "CH3CH2XCO", - molecule = + index = 131, + label = "XNNCH3", + molecule = """ -1 O u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {1,D} {2,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 X u0 p0 c0 {4,S} +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[3.17980384E-01, 3.37808273E-02, -1.47996341E-05, -3.84914220E-09, 3.93637206E-12, - -3.72200739E+04, 3.57199396E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.93377955E+01, -1.74343755E-02, 3.11976589E-05, -1.67226574E-08, 3.00798191E-12, - -4.25606618E+04, -9.50724091E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.2307503242913636, 0.017783672033410882, -5.881554623577392e-06, -3.7124054481140603e-09, 2.534903429637312e-12, 5003.313276146793, -3.175200465880055], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.925749627491374, -0.010525830849765385, 1.881401646140625e-05, -1.0066604762756274e-08, 1.8080352392721393e-12, 1965.1318529406253, -58.7921375347804], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.348 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 63.5 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 60.41 and 70.27,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", ) entry( - index = 102, - label = "CH3CH2OHX", - molecule = + index = 132, + label = "XOCH3", + molecule = """ -1 O u0 p2 c0 {2,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} -10 X u0 p0 c0 +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[2.44141648E+00, 2.01418511E-02, 1.00444529E-05, -2.46324618E-08, 1.06436492E-11, - -3.27027814E+04, -2.16253584E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.85992615E+01, -1.79442101E-02, 3.18809278E-05, -1.69157790E-08, 3.01870761E-12, - -3.75006032E+04, -8.72751435E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.727377095912076, 0.010788742384813208, 4.996702195606158e-06, -1.246812163894486e-08, 5.318864803343917e-12, -20745.778954827816, -1.535189245856838], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.340293489956832, -0.009501601267967775, 1.6974032581442658e-05, -9.079342159244687e-09, 1.630182196543473e-12, -23315.425332992534, -46.9368519825885], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.023 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 12.0 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 51.1 and 54.5,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", ) entry( - index = 103, + index = 133, label = "CH3XCHOH", - molecule = + molecule = """ 1 O u0 p2 c0 {2,S} {8,S} 2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} @@ -3399,1843 +4771,2000 @@ 8 H u0 p0 c0 {1,S} 9 X u0 p0 c0 {2,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-9.38075627E-02, 3.25418587E-02, -1.95081006E-05, 1.90337747E-09, 2.01784423E-12, - -3.55483318E+04, 5.47743439E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.68236097E+01, -1.50325950E-02, 2.67326715E-05, -1.41983594E-08, 2.53584549E-12, - -4.01702789E+04, -8.16921311E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.09381182056884507, 0.03254187222991623, -1.9508110350787407e-05, 1.9033782508869717e-09, 2.0178446452117993e-12, -35548.33100584174, 5.477455046706972], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[16.82361115978394, -0.015032597046991501, 2.673267355141984e-05, -1.4198360355959291e-08, 2.5358456464057607e-12, -40170.27953033697, -81.692139574811], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.332 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 96.1 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 96.1,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", ) entry( - index = 104, - label = "CH3XCOH", - molecule = + index = 134, + label = "XCH2XNH", + molecule = """ -1 O u0 p2 c0 {3,S} {7,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {8,D} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {1,S} -8 X u0 p0 c0 {3,D} +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 N u0 p1 c0 {2,S} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-2.64775456E-01, 3.03517808E-02, -2.04737999E-05, 4.47036782E-09, 8.49809806E-13, - -3.50990912E+04, 6.53319807E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.48988986E+01, -1.28910736E-02, 2.29998891E-05, -1.22748249E-08, 2.20049375E-12, - -3.92164063E+04, -7.14636815E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.093289887828344, 0.04054760133267703, -5.061871732705487e-05, 3.338410158590412e-08, -8.850737602838465e-12, -2549.7867898834793, 11.044520821165023], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.340388622067284, -0.008856585729731317, 1.576723580322424e-05, -8.379513537761487e-09, 1.497432943060751e-12, -6038.753140264748, -61.114425198681666], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.952 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 58.0 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", ) entry( - index = 105, - label = "XCHCCH2", - molecule = + index = 135, + label = "CH3XNNOH", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p0 c+1 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 N u0 p2 c-1 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {9,S} +9 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.845869772045593, 0.029847060312587794, -1.628809354174271e-05, -5.160491965704225e-10, 2.710703137359879e-12, -9958.97368947433, -2.261969514766644], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.5641311262753, -0.013464308948140019, 2.3999166551477703e-05, -1.2790803986637513e-08, 2.2913057407046566e-12, -14298.068934232451, -83.47569886756405], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 26.19 and 53.11,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 136, + label = "XNHXNH", + molecule = """ -1 C u0 p0 c0 {3,D} {4,S} {7,S} -2 C u0 p0 c0 {3,D} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {2,D} -4 H u0 p0 c0 {1,S} +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.8122454662822548, 0.022408186687580628, -2.560543453034468e-05, 1.57371471116863e-08, -3.913545531509474e-12, 9327.28515237827, -4.91399191411749], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.420918707722631, -0.005908517541909402, 1.0467891713363109e-05, -5.523248385183462e-09, 9.815547097021576e-13, 7188.600770422096, -48.237535396419695], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 137, + label = "CH3CH2XCO", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} -7 X u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {4,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-1.47420628E+00, 4.21450105E-02, -5.01975896E-05, 3.19228373E-08, -8.24990770E-12, - 8.41268003E+03, 6.36468208E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.41133329E+01, -9.85218182E-03, 1.76095803E-05, -9.41496495E-09, 1.69037771E-12, - 4.56774046E+03, -7.19224209E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.423 eV. - """, - metal="Pt", - facet="111", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.3179759634926335, 0.0337808413581288, -1.4799644205232365e-05, -3.8491413884411814e-09, 3.936376563027633e-12, -37220.07310723989, 3.5720153927481775], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[19.33780516505024, -0.017434388906007334, 3.1197672701430394e-05, -1.672266359942932e-08, 3.0079829299315474e-12, -42560.66686625076, -95.07246589024183], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 63.5,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", ) entry( - index = 106, - label = "XCHCH2CH3", - molecule = + index = 138, + label = "XCHCH2XCH", + molecule = """ 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,D} +2 C u0 p0 c0 {1,S} {6,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {9,D} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 X u0 p0 c0 {3,D} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[-1.60792265E+00, 3.65072698E-02, -1.73028330E-05, -2.63268524E-09, 3.77289172E-12, - -7.88720055E+03, 1.17179700E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.86868441E+01, -1.88617963E-02, 3.36944612E-05, -1.80170490E-08, 3.23426057E-12, - -1.35427152E+04, -9.33401144E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.87254397088662, 0.05562115022908753, -6.411747077035248e-05, 3.909467124911917e-08, -9.649869180968192e-12, 5914.927222592218, 18.428549148356694], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[16.033249710332335, -0.013087049609188788, 2.3459276973037306e-05, -1.259971499506201e-08, 2.270175476880566e-12, 710.5718421903694, -86.81228063088199], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.649 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 74.1 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", ) entry( - index = 107, - label = "CH3XCCH3", - molecule = + index = 139, + label = "OC(OH)OHX", + molecule = """ -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {2,S} {10,D} -4 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {2,S} {3,D} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 X u0 p0 c0 {3,D} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[4.03765346E-01, 3.43477499E-02, -1.58933907E-05, -2.43971983E-09, 3.40954348E-12, - -1.01231228E+04, -2.81376113E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.97785534E+01, -1.85076861E-02, 3.30425254E-05, -1.76515167E-08, 3.16607226E-12, - -1.55305215E+04, -1.03131111E+02], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), - ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.420 eV. - """, - metal="Pt", - facet="111", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.8969894204316542, 0.03136539693889586, -3.4536644563109175e-05, 1.9380379723494867e-08, -4.2507509773707146e-12, -81227.76891655744, -0.68218822580506], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.83414653439374, -0.007126662868102691, 1.2639025393600533e-05, -6.681789222829951e-09, 1.1906507052808577e-12, -84216.8575458726, -60.909884239060105], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), + ), +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 37.3,where replaced by the 2D gas model. +""", + metal = "Pt", + facet = "111", ) entry( - index = 108, - label = "CH3CHOX", - molecule = + index = 140, + label = "XNHXN", + molecule = """ -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 X u0 p0 c0 +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} """, - thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[2.76865237E+00, 1.54209040E-02, 5.76787174E-06, -1.58270365E-08, 6.75180571E-12, - -3.01203013E+04, -5.05938429E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.48477497E+01, -1.33581956E-02, 2.38689301E-05, -1.27693401E-08, 2.29305318E-12, - -3.37162085E+04, -6.86748062E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.2528271717823889, 0.021960853072192966, -2.9950805254072694e-05, 2.1358406495852024e-08, -6.125744278389399e-12, 7647.690343990428, -2.722569916258606], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.479259361045889, -0.003801898301520045, 6.806694342146216e-06, -3.6435494737371158e-09, 6.550312794303392e-13, 5944.467857010466, -38.61820201050499], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin=(298.0, 'K'), - Tmax=(2000.0, 'K'), + Tmin = (298.0,'K'), + Tmax = (2000.0,'K'), ), - longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.259 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 30.5 and 72.0 cm-1, where replaced by the 2D gas model. - """, - metal="Pt", - facet="111", +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +""", + metal = "Pt", + facet = "111", ) entry( - index = 109, - label = "CH2CH2X", - molecule = + index = 141, + label = "OXCXCH2", + molecule = """ -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 X u0 p0 c0 +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +5 O u0 p2 c0 {3,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} """, thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[1.30720584E+00, 1.65960781E-02, -1.65593895E-06, -8.53643563E-09, 4.49817961E-12, -4.71848181E+02, 1.00987103E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.21842322E+01, -1.15021314E-02, 2.03950515E-05, -1.07880418E-08, 1.91997845E-12, -3.57155818E+03, -5.56581654E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + polynomials = [ + NASAPolynomial(coeffs=[-0.6497200202396973, 0.03554662728230054, -4.414273761871482e-05, 2.9390380325897868e-08, -8.001764887509263e-12, -31065.327969701102, 1.807716989089589], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.113684459562291, -0.007677001309484304, 1.378788122493188e-05, -7.421196343832306e-09, 1.3394170505570683e-12, -34192.46665500695, -62.16520844202522], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.216 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow - The two lowest frequencies, 12.0 and 12.0 cm-1, where replaced by the 2D gas model. +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 110, - label = "CH3XCHXCH2", - molecule = + index = 142, + label = "XCCH2OH", + molecule = """ -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,T} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 X u0 p0 c0 {2,S} -11 X u0 p0 c0 {3,S} +7 X u0 p0 c0 {3,T} """, thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[-2.34433622E+00, 4.52667542E-02, -3.34476860E-05, 1.03612371E-08, -1.30499778E-13, -1.42637112E+04, 8.41335045E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.96554137E+01, -1.86218831E-02, 3.32265550E-05, -1.77334320E-08, 3.17881568E-12, -2.01820853E+04, -1.04466461E+02], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + polynomials = [ + NASAPolynomial(coeffs=[-0.41437160158067576, 0.029786648072623385, -2.4261111177433176e-05, 8.221458673271484e-09, -2.8178432574192725e-13, -29333.088885945705, 7.219095577642271], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.025015415395226, -0.009793662387205191, 1.746096735571733e-05, -9.310411480084661e-09, 1.6689307373163845e-12, -32896.85565833011, -61.54135188988288], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -1.046 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 51.0,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) entry( - index = 111, - label = "CH2CCH2X", - molecule = + index = 143, + label = "XNHOH", + molecule = """ -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,D} -3 C u0 p0 c0 {2,D} {6,S} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 X u0 p0 c0 +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} """, thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[3.46550846E-01, 3.32090432E-02, -3.22987737E-05, 1.77521100E-08, -4.03378719E-12, 1.10873669E+04, 3.58666724E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.49403509E+01, -1.22710198E-02, 2.18143728E-05, -1.15729874E-08, 2.06442673E-12, 7.30751447E+03, -7.05497634E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + polynomials = [ + NASAPolynomial(coeffs=[-0.01004470369341498, 0.02791597303053718, -3.700810576004676e-05, 2.5702915657357916e-08, -7.117883280758288e-12, -11488.058715014186, -1.4839040687912517], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.464334209792526, -0.005614606678231816, 9.924579155785779e-06, -5.21537157585454e-09, 9.23919831904687e-13, -13720.16489362262, -48.57071280640966], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.277 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow - The two lowest frequencies, 12.0 and 12.0 cm-1, where replaced by the 2D gas model. +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - entry( - index = 112, - label = "OC(OH)OHX", - molecule = + index = 144, + label = "XCHCHXC", + molecule = """ -1 O u0 p2 c0 {4,S} {5,S} -2 O u0 p2 c0 {4,S} {6,S} -3 O u0 p2 c0 {4,D} -4 C u0 p0 c0 {1,S} {2,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 X u0 p0 c0 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,T} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[1.89699352E+00, 3.13653839E-02, -3.45366352E-05, 1.93803790E-08, -4.25074559E-12, -8.12277696E+04, -6.82208145E-01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.38341567E+01, -7.12667706E-03, 1.26390399E-05, -6.68179574E-09, 1.19065178E-12, -8.42168632E+04, -6.09099445E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-3.4051553239077674, 0.04772432624434403, -6.435604590351414e-05, 4.4498007855471054e-08, -1.2296018776289625e-11, 10665.652200117598, 11.836372705741438], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.13485602704688, -0.007526899326676363, 1.3520521427517482e-05, -7.277188858920366e-09, 1.3138248271359224e-12, 7014.228315575356, -65.34134282981252], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.348 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow - The two lowest frequencies, 12.0 and 37.3 cm-1, where replaced by the 2D gas model. +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 113, - label = "XCCH2XCH2", - molecule = + index = 145, + label = "XCHXCO", + molecule = """ -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,T} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 X u0 p0 c0 {2,S} -9 X u0 p0 c0 {3,T} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,D} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,D} +6 X u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-4.02635101E+00, 5.03308424E-02, -5.38588531E-05, 3.03407703E-08, -6.84918788E-12, -1.83932693E+03, 1.57737894E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.58963681E+01, -1.32662345E-02, 2.37473427E-05, -1.27307691E-08, 2.29051345E-12, -6.89229496E+03, -8.49812453E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-1.3776185830032743, 0.03725661522186618, -5.301687366404207e-05, 3.855551373436394e-08, -1.1193466147629879e-11, -26977.183299469896, 3.9623145076094723], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.19884335333455, -0.005117164491241796, 9.26393185218533e-06, -5.03839716544939e-09, 9.169570127262039e-13, -29650.63079178075, -53.26797674688753], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -4.341 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 114, - label = "XCHCH2XC", - molecule = + index = 146, + label = "NNOX", + molecule = """ -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,D} -3 C u0 p0 c0 {1,S} {8,T} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 X u0 p0 c0 {2,D} -8 X u0 p0 c0 {3,T} +1 X u0 p0 c0 +2 N u0 p2 c-1 {3,D} +3 N u0 p0 c+1 {2,D} {4,D} +4 O u0 p2 c0 {3,D} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-4.80891778E+00, 5.37146126E-02, -6.67782051E-05, 4.32782810E-08, -1.13023410E-11, 7.47231389E+03, 1.78493803E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.40662167E+01, -1.04801296E-02, 1.88192337E-05, -1.01307240E-08, 1.82883288E-12, 2.88808735E+03, -7.66191987E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[2.923559650403525, 0.010682167427457987, -1.2508207230245296e-05, 8.481356257219259e-09, -2.479574666310336e-12, -4009.7324924453096, -2.1766933077174144], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.086218027664706, -0.002805163944210358, 5.098963197031399e-06, -2.790912944385265e-09, 5.10197102424659e-13, -5077.669046310418, -23.2375924047948], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -4.292 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) entry( - index = 115, - label = "XCHCHXC", - molecule = + index = 147, + label = "XCHCHXCH2", + molecule = """ -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {7,T} +1 C u0 p0 c0 {8,S} {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {9,S} {6,S} {7,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} -6 X u0 p0 c0 {2,S} -7 X u0 p0 c0 {3,T} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {1,S} +9 X u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-3.40514908E+00, 4.77243064E-02, -6.43560316E-05, 4.44980067E-08, -1.22960184E-11, 1.06656511E+04, 1.18363424E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.21348559E+01, -7.52689921E-03, 1.35205213E-05, -7.27718880E-09, 1.31382482E-12, 7.01422815E+03, -6.53413425E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-4.002420863527872, 0.052218930509092, -5.8912220017090593e-05, 3.5103579582651726e-08, -8.419351287482174e-12, -2610.5391994648485, 15.082242057734835], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[15.94864942503676, -0.012883704040235191, 2.3028300934389553e-05, -1.2316747773961674e-08, 2.212019378413639e-12, -7594.991491218412, -85.4535618567902], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.402 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 116, - label = "XCH2CH2XCH2", - molecule = + index = 148, + label = "XCHCHXCH", + molecule = """ -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} -3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 X u0 p0 c0 {2,S} -11 X u0 p0 c0 {3,S} +1 C u0 p0 c0 {7,D} {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {8,S} {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {1,D} +8 X u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-3.87649194E+00, 5.04109402E-02, -4.03708786E-05, 1.47882509E-08, -1.23971666E-12, -1.08810425E+04, 1.57499252E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.96601200E+01, -1.89254315E-02, 3.38211492E-05, -1.80931479E-08, 3.24941421E-12, -1.71576209E+04, -1.04756688E+02], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-3.2454370584641636, 0.04574074806029313, -5.206793518635491e-05, 3.101160852399004e-08, -7.43118459955382e-12, 4236.2496545667, 14.227558962570399], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.973716155667459, -0.0105202866705927, 1.8851670215405163e-05, -1.0120414494181442e-08, 1.8231145336117972e-12, -60.10873346562221, -72.51980596584465], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.283 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 117, - label = "XCHCH2XCH2", - molecule = + index = 149, + label = "CH2XCOH", + molecule = """ -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} -3 C u0 p0 c0 {1,S} {8,S} {10,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 X u0 p0 c0 {2,S} -10 X u0 p0 c0 {3,D} +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-3.48448515E+00, 4.96119073E-02, -4.65420230E-05, 2.23779541E-08, -4.03109490E-12, 1.04363794E+03, 1.37505559E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.78868252E+01, -1.58385251E-02, 2.83251785E-05, -1.51673166E-08, 2.72609641E-12, -4.52331062E+03, -9.50346021E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-0.3004211190936877, 0.03619618378400812, -4.288433116141816e-05, 2.7141716545675755e-08, -6.9348514635331996e-12, -22771.85137929805, 5.4836795586656235], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.191111192077285, -0.008864303910011589, 1.5729139707727176e-05, -8.318776955266876e-09, 1.4811265511128364e-12, -26089.035694201157, -62.242601729283976], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -5.146 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 12,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) entry( - index = 118, - label = "XCXCH2", - molecule = + index = 150, + label = "XCOOH", + molecule = """ -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,T} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,S} {4,S} +4 H u0 p0 c0 {3,S} 5 X u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,T} """, thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[-1.79815684E+00, 3.26996376E-02, -4.25662573E-05, 2.91542676E-08, -8.03585670E-12, -2.41279838E+03, 5.84807669E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[9.43023108E+00, -6.45957592E-03, 1.15448998E-05, -6.16905671E-09, 1.10713611E-12, -5.09639939E+03, -5.01225511E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + polynomials = [ + NASAPolynomial(coeffs=[0.3590481876570226, 0.025017264849508964, -3.095876012163775e-05, 2.0028701761671274e-08, -5.265201954870357e-12, -57731.94616312397, 3.527368427308401], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.16265459163228, -0.0047014713090986066, 8.435565210398846e-06, -4.533667902508682e-09, 8.179721319053217e-13, -59883.668666451114, -40.59755365821063], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.916 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 36.7 and 64.6,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) entry( - index = 119, - label = "XCH2CHO", - molecule = + index = 151, + label = "XOXNH", + molecule = """ -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} -3 C u0 p0 c0 {1,D} {2,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 X u0 p0 c0 {2,S} +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,S} +3 O u0 p2 c0 {1,S} {4,S} +4 N u0 p1 c0 {2,S} {3,S} {5,S} +5 H u0 p0 c0 {4,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-5.28083316E-01, 2.85783353E-02, -2.22349304E-05, 7.78829612E-09, -5.93358696E-13, -2.61437894E+04, 7.51944172E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.29781551E+01, -1.07278120E-02, 1.92368201E-05, -1.03414540E-08, 1.86454984E-12, -2.97800151E+04, -6.17793029E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-0.2669663874304872, 0.02565872777984169, -3.674611809733618e-05, 2.652569807598397e-08, -7.566881524298349e-12, -6665.081610395673, -0.5998718035367387], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.589729576992117, -0.003442805844755854, 6.154114514875651e-06, -3.286433935095303e-09, 5.89855534744033e-13, -8449.402708962109, -39.32239443637718], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -1.976 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 58.8 and 75.3 cm-1, where replaced by the 2D gas model. +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 120, - label = "XCH2CH2OH", - molecule = + index = 152, + label = "XCHCH2XCH2", + molecule = """ -1 O u0 p2 c0 {2,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} -9 X u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-1.94518379E+00, 3.95654165E-02, -3.03930791E-05, 9.79289880E-09, -1.95808647E-13, -3.18718778E+04, 1.31064835E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.67847482E+01, -1.52226559E-02, 2.70968887E-05, -1.44118191E-08, 2.57708191E-12, -3.68744949E+04, -8.28571980E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-3.4844916391592626, 0.04961192793921256, -4.65420378199895e-05, 2.2377955292019276e-08, -4.031096664750873e-12, 1043.639088329554, 13.750587386873498], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.886822640780572, -0.015838521517526086, 2.832517482302733e-05, -1.5167314972714757e-08, 2.7260961337651463e-12, -4523.309004432931, -95.03458662532132], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.488 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 93.4 cm-1, where replaced by the 2D gas model. +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 121, - label = "XCH2XCOH", - molecule = + index = 153, + label = "XCCH2XCH2", + molecule = """ -1 O u0 p2 c0 {3,S} {6,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} -3 C u0 p0 c0 {1,S} {2,S} {8,D} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} -7 X u0 p0 c0 {2,S} -8 X u0 p0 c0 {3,D} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-2.37007233E+00, 4.52879213E-02, -5.44419673E-05, 3.43225741E-08, -8.71185762E-12, -2.87351749E+04, 8.33692180E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.40545368E+01, -9.76944446E-03, 1.74383432E-05, -9.30556763E-09, 1.66873012E-12, -3.27602868E+04, -7.40554815E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-4.026357597560027, 0.05033086334280123, -5.385886813444802e-05, 3.03407714566931e-08, -6.849186072837592e-12, -1839.3257674275483, 15.773821367616957], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[15.896372667746718, -0.013266240808539003, 2.3747349222037652e-05, -1.273077201589351e-08, 2.2905139292968324e-12, -6892.297208172971, -84.98127216420023], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.361 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 122, - label = "CH2XCOH", - molecule = + index = 154, + label = "CH3XCCH3", + molecule = """ -1 O u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 X u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-3.00416383E-01, 3.61961687E-02, -4.28843203E-05, 2.71417157E-08, -6.93485547E-12, -2.27718522E+04, 5.48365659E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.31911025E+01, -8.86429182E-03, 1.57291273E-05, -8.31877139E-09, 1.48112563E-12, -2.60890312E+04, -6.22425505E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[0.4037608521331618, 0.03434776419035948, -1.5893400945502417e-05, -2.439719008046828e-09, 3.409540996768416e-12, -10123.122052392184, -2.8137393273876885], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[19.778549117113386, -0.01850768009534956, 3.304251920801462e-05, -1.7651513955021242e-08, 3.166071810954609e-12, -15530.518985117207, -103.13108542290388], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -2.837 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow - The two lowest frequencies, 12.0 and 12.0 cm-1, where replaced by the 2D gas model. +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 123, - label = "XCHXCO", - molecule = + index = 155, + label = "H2OX", + molecule = """ -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,D} -3 C u0 p0 c0 {1,D} {2,S} {6,S} -4 H u0 p0 c0 {2,S} -5 X u0 p0 c0 {2,D} -6 X u0 p0 c0 {3,S} +1 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} """, thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[-1.37761371E+00, 3.72565997E-02, -5.30168625E-05, 3.85555128E-08, -1.11934628E-11, -2.69771842E+04, 3.96229085E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.01988493E+01, -5.11717278E-03, 9.26394034E-06, -5.03840097E-09, 9.16957643E-13, -2.96506342E+04, -5.32680120E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + polynomials = [ + NASAPolynomial(coeffs=[2.7297127369268974, 0.008710520141245999, -1.2913185211028592e-05, 1.0729500176894574e-08, -3.3943337365608772e-12, -32612.699537459685, -6.044789642349755], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[5.854969269446331, -0.003288483137573247, 5.569914269462162e-06, -2.7300850084335415e-09, 4.558987145762967e-13, -33304.63778462849, -21.35187313213533], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.460 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 62.1,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) entry( - index = 124, - label = "CH3OCH3X", - molecule = + index = 156, + label = "XNCN", + molecule = """ -1 O u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} -3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {2,S} -10 X u0 p0 c0 +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 N u0 p1 c0 {3,T} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.37271709E+00, 1.19486098E-02, 2.71504465E-05, -3.88526285E-08, 1.49405852E-11, -3.14414135E+04, -7.75895151E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.85166607E+01, -1.90746655E-02, 3.40122343E-05, -1.81459402E-08, 3.25144074E-12, -3.61998252E+04, -8.87571696E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[0.30879122355327965, 0.02322708298302325, -3.556985631667207e-05, 2.7753574993128808e-08, -8.58545860359609e-12, 13996.792201315591, 2.811393303122383], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.1156067485700945, -0.00280518013919392, 5.1327085544999065e-06, -2.8290088062609482e-09, 5.200079218220455e-13, 12463.139258447183, -30.60961391779685], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.362 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 67.3 cm-1, where replaced by the 2D gas model. +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 88.08 and 88.09,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) entry( - index = 125, - label = "XCCH2XC", - molecule = + index = 157, + label = "XCHCCH2", + molecule = """ -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,T} -3 C u0 p0 c0 {1,S} {7,T} +1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,D} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,T} -7 X u0 p0 c0 {3,T} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-4.54184110E+00, 5.16072922E-02, -6.99489368E-05, 4.85158534E-08, -1.34564929E-11, 1.42819935E+04, 1.65180273E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.21430416E+01, -7.83417928E-03, 1.41226720E-05, -7.64053459E-09, 1.38487512E-12, 1.03648004E+04, -6.63229379E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-1.4742117971294497, 0.04214502799333202, -5.019760220276601e-05, 3.1922838335795355e-08, -8.249910061127297e-12, 8412.681007072051, 6.36470883708938], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.113329025757713, -0.009852176343404274, 1.7609574736677216e-05, -9.414962447585108e-09, 1.6903772966590764e-12, 4567.742763693139, -71.92239761319739], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -5.613 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - entry( - index = 126, - label = "XCHXCHXCH", - molecule = + index = 158, + label = "XCHNH2", + molecule = """ -1 C u0 p0 c0 {7,D} {2,S} {4,S} -2 C u0 p0 c0 {8,S} {1,S} {3,S} {5,S} -3 C u0 p0 c0 {9,D} {2,S} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 X u0 p0 c0 {1,D} -8 X u0 p0 c0 {2,S} -9 X u0 p0 c0 {3,D} +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-4.92854074E+00, 5.53472012E-02, -7.06461759E-05, 4.67854057E-08, -1.24376690E-11, 3.14615034E+03, 1.82810138E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.40834570E+01, -1.02652951E-02, 1.84117274E-05, -9.89306924E-09, 1.78340127E-12, -1.42016228E+03, -7.66281115E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-0.5193203736839918, 0.023734419820621105, -2.1291568139636634e-05, 9.945563692266576e-09, -1.7005351410229818e-12, -8276.828908646474, 7.353493090373176], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.145633263586134, -0.00875176973209202, 1.5480375529711203e-05, -8.15209374664918e-09, 1.4464145439879359e-12, -11060.97790328256, -46.97136392115422], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -6.285 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 24.5 and 55.12,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) entry( - index = 127, - label = "XCHCHXCH", - molecule = + index = 159, + label = "XOCH2OH", + molecule = """ -1 C u0 p0 c0 {7,D} {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,D} {5,S} -3 C u0 p0 c0 {8,S} {2,D} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 X u0 p0 c0 {1,D} -8 X u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {1,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-3.24543107E+00, 4.57407291E-02, -5.20679215E-05, 3.10116074E-08, -7.43118067E-12, 4.23624859E+03, 1.42275299E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.39737231E+01, -1.05202964E-02, 1.88516802E-05, -1.01204190E-08, 1.82311527E-12, -6.01127146E+01, -7.25198475E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[1.0741220962649134, 0.02296559430760541, -1.226057329604347e-05, -1.2460185445705998e-09, 2.5403535857895596e-12, -44791.60926886169, 1.0295746326323805], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[13.048616847698872, -0.009848418313453733, 1.756721083280123e-05, -9.37554843041155e-09, 1.6816172124109935e-12, -48097.56267324503, -60.86265675446768], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -6.189 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 42 and 64.2,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) entry( - index = 128, - label = "XCHXCHCH3", - molecule = + index = 160, + label = "XCHCH2XC", + molecule = """ -1 C u0 p0 c0 {9,D} {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {10,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,T} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 X u0 p0 c0 {1,D} -10 X u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,T} """, thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[-2.57393128E+00, 4.77399245E-02, -4.59807447E-05, 2.35135768E-08, -4.74550260E-12, -8.27681577E+03, 9.44154348E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.79080385E+01, -1.55492702E-02, 2.77729619E-05, -1.48415413E-08, 2.66313378E-12, -1.35917048E+04, -9.46976696E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + polynomials = [ + NASAPolynomial(coeffs=[-4.808924813123728, 0.05371463490268231, -6.677822116044849e-05, 4.327828231335019e-08, -1.1302340117674973e-11, 7472.315133251199, 17.849414393679496], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[14.066219490892804, -0.010480133424431765, 1.881923763885901e-05, -1.0130725757446001e-08, 1.8288331769112604e-12, 2888.086085137669, -76.61921501986114], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.399 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 129, - label = "XCH2CHCH2", - molecule = + index = 161, + label = "NCOHX", + molecule = """ -1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} -2 C u0 p0 c0 {1,S} {3,D} {6,S} -3 C u0 p0 c0 {2,D} {7,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 X u0 p0 c0 {1,S} +1 X u0 p0 c0 +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 O u0 p2 c0 {3,S} {5,S} +5 H u0 p0 c0 {4,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-2.33599764E+00, 4.09549542E-02, -3.30896797E-05, 1.23408962E-08, -1.07948372E-12, -4.13833536E+03, 1.48603663E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.67497477E+01, -1.55450741E-02, 2.76946971E-05, -1.47478624E-08, 2.63918113E-12, -9.20706876E+03, -8.27715317E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[3.3887757480036402, 0.014850717847752225, -1.805301669504195e-05, 1.2700305127677046e-08, -3.71603231477625e-12, -15036.342170638243, -8.571563660829092], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.154630679536853, -0.004498766040246608, 8.014670411137439e-06, -4.261301744603418e-09, 7.615164077904468e-13, -16471.792220008392, -37.55055639027854], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -1.775 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 74.2 cm-1, where replaced by the 2D gas model. +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 46.11 and 61.53,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) entry( - index = 130, - label = "XOCHCH2", - molecule = + index = 162, + label = "XCH2OH", + molecule = """ -1 O u0 p2 c0 {2,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {5,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 X u0 p0 c0 {1,S} +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-2.99354280E-01, 3.62950600E-02, -3.94436193E-05, 2.30734162E-08, -5.50516577E-12, -1.63485919E+04, -5.24288186E-01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.40890656E+01, -9.90516134E-03, 1.76961471E-05, -9.45700790E-09, 1.69729334E-12, -1.99913758E+04, -7.32427736E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-0.37383224950975136, 0.023397710019633953, -1.9573586232432075e-05, 7.627211689445434e-09, -7.42111811754848e-13, -29384.265771524562, 6.579128815457124], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.314156069870133, -0.008568727985663858, 1.5185539446641045e-05, -8.02279709894677e-09, 1.4272209834821645e-12, -32196.774676562603, -47.989667356355966], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -1.133 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 25.3 and 72.1,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) entry( - index = 131, - label = "XCHCHXCH2", - molecule = + index = 163, + label = "XCCH2XC", + molecule = """ -1 C u0 p0 c0 {8,S} {2,D} {4,S} -2 C u0 p0 c0 {1,D} {3,S} {5,S} -3 C u0 p0 c0 {2,S} {9,S} {6,S} {7,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 C u0 p0 c0 {1,S} {7,T} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 X u0 p0 c0 {1,S} -9 X u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} +7 X u0 p0 c0 {3,T} """, thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[-4.00241403E+00, 5.22189088E-02, -5.89122044E-05, 3.51035783E-08, -8.41934161E-12, -2.61054041E+03, 1.50822089E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.59486678E+01, -1.28837296E-02, 2.30283272E-05, -1.23167595E-08, 2.21202132E-12, -7.59500163E+03, -8.54536705E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + polynomials = [ + NASAPolynomial(coeffs=[-4.541847849117079, 0.05160731365778216, -6.994895225460586e-05, 4.85158546002448e-08, -1.3456501060582005e-11, 14281.994730508852, 16.518060051423532], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.143026161240515, -0.007834157800508812, 1.4122649968247634e-05, -7.640524725824308e-09, 1.3848734905669914e-12, 10364.808962966385, -66.32284665500931], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -4.131 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 132, - label = "XCXCO", - molecule = + index = 164, + label = "XNOH", + molecule = """ -1 O u0 p2 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {5,T} -4 X u0 p0 c0 {2,S} -5 X u0 p0 c0 {3,T} +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[8.97583218E-01, 2.46743148E-02, -3.70136199E-05, 2.82073318E-08, -8.56860763E-12, -1.93579676E+04, -4.67313316E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[8.17817550E+00, -2.74871719E-03, 5.05296264E-06, -2.80344383E-09, 5.18025206E-13, -2.10138707E+04, -4.05106752E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[0.6073927476001146, 0.024113477843114503, -3.622640271683264e-05, 2.7097590534509488e-08, -7.934383325919752e-12, -10251.978833560359, -4.173471429435235], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.644642512159218, -0.002920107951806695, 5.169679573325273e-06, -2.71890373350085e-09, 4.823646822947716e-13, -11800.35583201849, -38.61488156962545], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -5.210 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 133, - label = "CHCCH3X", - molecule = + index = 165, + label = "XCHXNH", + molecule = """ -1 C u0 p0 c0 {2,T} {4,S} -2 C u0 p0 c0 {1,T} {3,S} -3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 X u0 p0 c0 +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[1.49804316E+00, 2.87614176E-02, -2.68862220E-05, 1.52783281E-08, -3.78230086E-12, 1.24272959E+04, -1.11521746E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.48327083E+01, -1.23703052E-02, 2.19686449E-05, -1.16339578E-08, 2.07217584E-12, 8.93071272E+03, -6.90163887E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-1.034362917556565, 0.02954891488791449, -3.738898950444786e-05, 2.505429465659623e-08, -6.773304924459906e-12, -3550.2713766891125, 2.7569870106855787], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.38499077112822, -0.006270167025145126, 1.11635115950143e-05, -5.931883067828638e-09, 1.0600999248776385e-12, -6064.387680759435, -49.304152376772976], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.310 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 51.8 and 63.4 cm-1, where replaced by the 2D gas model. +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 134, - label = "XCHCXCH", - molecule = + index = 166, + label = "XCCH2CH3", + molecule = """ -1 C u0 p0 c0 {2,D} {6,S} {4,S} -2 C u0 p0 c0 {1,D} {3,D} -3 C u0 p0 c0 {2,D} {7,S} {5,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {3,S} -6 X u0 p0 c0 {1,S} -7 X u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-1.25979918E+00, 4.29110764E-02, -6.11256480E-05, 4.48105295E-08, -1.30454814E-11, 1.98276362E+04, 3.52530430E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.22618815E+01, -6.84691121E-03, 1.22478884E-05, -6.54778739E-09, 1.17560614E-12, 1.67224657E+04, -6.32437700E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-0.4078412812729548, 0.0338179878195214, -1.8236514452240962e-05, -2.1779846681167187e-10, 2.782370275839547e-12, -15300.851168823378, 3.0339923489881073], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.695291546486345, -0.016187385121103626, 2.891213543876439e-05, -1.5456084826553305e-08, 2.7742468574415523e-12, -20306.317882990275, -90.50551137177862], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.349 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 135, - label = "XCHXCXCH", - molecule = + index = 167, + label = "XN", + molecule = """ -1 C u0 p0 c0 {2,S} {6,D} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {7,D} -3 C u0 p0 c0 {2,S} {8,D} {5,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {3,S} -6 X u0 p0 c0 {1,D} -7 X u0 p0 c0 {2,D} -8 X u0 p0 c0 {3,D} +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-4.33834725E+00, 5.49356355E-02, -8.04348255E-05, 5.94297575E-08, -1.73391856E-11, 9.30136350E+03, 1.51752797E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.22196206E+01, -7.22560903E-03, 1.29807408E-05, -6.98119810E-09, 1.25948043E-12, 5.56850154E+03, -6.62623300E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-1.0434414251317503, 0.017236916874993947, -3.068697703256613e-05, 2.5388253643984168e-08, -8.015096471087081e-12, 5330.7419220945085, 3.05464056120958], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[2.871023476836364, -0.00045958166167528366, 8.695001949282665e-07, -4.943271312311426e-10, 9.304071133495221e-14, 4594.718303282296, -15.466772477362655], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -4.271 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 136, - label = "XCXCCH3", - molecule = + index = 168, + label = "XCH3", + molecule = """ -1 C u0 p0 c0 {2,S} {7,T} -2 C u0 p0 c0 {1,S} {8,D} {3,S} -3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 X u0 p0 c0 {1,T} -8 X u0 p0 c0 {2,D} +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[1.70293757E-01, 2.68182339E-02, -2.11880127E-05, 8.20992815E-09, -1.02776468E-12, 3.40078614E+03, 3.50629321E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.29502839E+01, -1.05538555E-02, 1.88909383E-05, -1.01262169E-08, 1.82152861E-12, -3.86320270E+01, -6.20424122E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-0.04445744915912373, 0.019436774605162115, -1.9102879151143254e-05, 1.1126937588956332e-08, -2.7373593131227838e-12, -6388.0371666707415, -0.17336363147096723], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.657044878275865, -0.007903077267106333, 1.4010043306489364e-05, -7.4001605167664224e-09, 1.315165879800811e-12, -8635.98488933641, -44.33525355508987], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -4.747 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow - The two lowest frequencies, 12.0 and 12.0 cm-1, where replaced by the 2D gas model. +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 137, - label = "XCH2XCCH2", - molecule = + index = 169, + label = "ONNH2X", + molecule = """ -1 C u0 p0 c0 {2,S} {8,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {9,S} {3,D} -3 C u0 p0 c0 {2,D} {6,S} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 X u0 p0 c0 {1,S} -9 X u0 p0 c0 {2,S} +1 X u0 p0 c0 +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 N u0 p1 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} + + """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-2.72746229E+00, 4.91193370E-02, -5.72165653E-05, 3.62071595E-08, -9.37581263E-12, 2.39811903E+02, 9.21506685E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.59653882E+01, -1.26651294E-02, 2.26132980E-05, -1.20712119E-08, 2.16431136E-12, -4.40919182E+03, -8.48332759E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[1.7634147945858656, 0.0219464658710969, -2.1033185174576587e-05, 1.0462359488040916e-08, -2.0084137966176905e-12, -9469.627748938872, -2.2565254587769523], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.110542964967788, -0.006805475796930235, 1.209355201791198e-05, -6.412295380322582e-09, 1.1443173769024558e-12, -11894.913333749904, -49.79892418653133], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -1.220 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 18.68 and 56.21,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) entry( - index = 138, - label = "XCXCHCH3", - molecule = + index = 170, + label = "XH", + molecule = """ -1 C u0 p0 c0 {8,T} {2,S} -2 C u0 p0 c0 {1,S} {9,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 X u0 p0 c0 {1,T} -9 X u0 p0 c0 {2,S} +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-1.15893067E+00, 3.70424993E-02, -3.12332418E-05, 1.29953202E-08, -1.80175319E-12, -8.31681811E+03, 2.95909204E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.58046677E+01, -1.33934550E-02, 2.39475392E-05, -1.28180432E-08, 2.30318510E-12, -1.28236798E+04, -8.37975104E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-2.0757035196010083, 0.01735809071105879, -2.6092083573428506e-05, 1.892822722403096e-08, -5.388357485002043e-12, -3166.189190071195, 8.153626202260213], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[2.722479601930537, -0.0010681695731914382, 1.986535342963046e-06, -1.1204834620283936e-09, 2.0981144738444245e-13, -4218.237923237268, -15.32073643004469], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -4.100 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 139, - label = "XCCHXCH2", - molecule = + index = 171, + label = "XNHNO", + molecule = """ -1 C u0 p0 c0 {7,D} {2,D} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {8,S} {5,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 X u0 p0 c0 {1,D} -8 X u0 p0 c0 {3,S} +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-4.32569037E+00, 5.22761881E-02, -6.52481961E-05, 4.25489345E-08, -1.11793769E-11, 6.37361262E+02, 1.57860707E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.40354949E+01, -1.03288659E-02, 1.85144208E-05, -9.93982041E-09, 1.79062970E-12, -3.81398197E+03, -7.60710085E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[0.9423313904266106, 0.024934892642416724, -2.791944843797565e-05, 1.5719586458373774e-08, -3.4902302905636923e-12, -8459.510143719297, -4.565885644842382], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.170220677721568, -0.004832588593152319, 8.689192774586976e-06, -4.6883153167852755e-09, 8.486222203068114e-13, -10772.334275801612, -51.128805156393724], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -5.141 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - entry( - index = 140, - label = "XCHXCCH3", - molecule = + index = 172, + label = "XCCO", + molecule = """ -1 C u0 p0 c0 {2,D} {4,S} {8,S} -2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 X u0 p0 c0 {1,S} -9 X u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,D} +3 C u0 p0 c0 {1,D} {2,D} +4 X u0 p0 c0 {2,D} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-1.23617363E+00, 3.91193103E-02, -3.59445619E-05, 1.70782620E-08, -3.07130016E-12, -6.07711358E+03, 3.54507519E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.59073613E+01, -1.30485761E-02, 2.33187859E-05, -1.24715428E-08, 2.23950830E-12, -1.05658651E+04, -8.38198234E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[0.4822930278649229, 0.025871571199491405, -3.936039476990244e-05, 3.046297518767792e-08, -9.36533265787226e-12, -20116.82956131736, -3.573743737600349], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[8.070823546997097, -0.0030085226238067684, 5.515400196426425e-06, -3.048058667890981e-09, 5.614695355337743e-13, -21831.513465699052, -40.86261508054748], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -1.915 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 141, - label = "CH3OCH2OHX", - molecule = + index = 173, + label = "XCH2XCHXCH2", + molecule = """ -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 O u0 p2 c0 {1,S} {3,S} -3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -4 O u0 p2 c0 {3,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 X u0 p0 c0 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,S} +10 X u0 p0 c0 {2,S} +11 X u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[2.35949301E+00, 2.65779090E-02, 4.85435584E-06, -2.33007362E-08, 1.08024076E-11, -5.63318991E+04, -2.72908301E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[2.12488755E+01, -1.93209268E-02, 3.44158139E-05, -1.83320271E-08, 3.28169374E-12, -6.18637175E+04, -1.01870265E+02], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-3.0278160088320707, 0.04868281219014872, -4.6469787174739195e-05, 2.2875187258704017e-08, -4.2387796327697976e-12, -9837.036430988015, 11.507104092070115], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[17.778763614366877, -0.015532208000049785, 2.7689844806460338e-05, -1.4757539182936681e-08, 2.6427553946709274e-12, -15224.10868123219, -94.26059354769245], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.459 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow - The two lowest frequencies, 12.0 and 12.0 cm-1, where replaced by the 2D gas model. +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - entry( - index = 142, - label = "XCXCHXC", - molecule = + index = 174, + label = "XNH", + molecule = """ -1 C u0 p0 c0 {5,T} {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {7,T} -4 H u0 p0 c0 {2,S} -5 X u0 p0 c0 {1,T} -6 X u0 p0 c0 {2,S} -7 X u0 p0 c0 {3,T} +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-3.96827051E+00, 4.82122603E-02, -7.02038671E-05, 5.07019364E-08, -1.44599541E-11, 1.66025547E+04, 1.40625208E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.02561600E+01, -5.01053573E-03, 9.09120689E-06, -4.95996444E-09, 9.05238271E-13, 1.34002676E+04, -5.59084362E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-2.755700439629306, 0.029312605794649855, -4.8437894188191764e-05, 3.8446911832162643e-08, -1.1723809146600604e-11, -978.879703845834, 10.096530030499576], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[4.828387360980449, -0.002459586682224992, 4.346754151488448e-06, -2.2753063265673523e-09, 4.0186534871427287e-13, -2516.3344052920447, -26.36997010764379], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -5.202 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - entry( - index = 143, - label = "XCHCXC", - molecule = + index = 175, + label = "NNX", + molecule = """ -1 C u0 p0 c0 {2,D} {5,S} {4,S} -2 C u0 p0 c0 {1,D} {3,D} -3 C u0 p0 c0 {2,D} {6,D} -4 H u0 p0 c0 {1,S} -5 X u0 p0 c0 {1,S} -6 X u0 p0 c0 {3,D} +1 X u0 p0 c0 +2 N u0 p1 c0 {3,T} +3 N u0 p1 c0 {2,T} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[7.04831422E-01, 2.83762115E-02, -3.78645327E-05, 2.65441259E-08, -7.54179011E-12, 3.36049840E+04, -4.37180969E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.01968696E+01, -4.92542027E-03, 8.88181864E-06, -4.80548132E-09, 8.71059272E-13, 3.13364765E+04, -5.16653737E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[4.177332163402245, -0.0012986540516224225, 2.5984622939912324e-06, -9.710016773295108e-10, -9.26337576537191e-14, -5055.01390883872, -7.8361294917540025], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[4.407824542775231, -0.0015051350963792515, 2.682566630104273e-06, -1.4261826867182169e-09, 2.544315810057889e-13, -5165.918359922364, -9.198924896967895], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.793 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 9.93,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) - -entry( - index = 144, - label = "XCHXCXC", - molecule = -""" -1 C u0 p0 c0 {2,S} {5,D} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {6,D} -3 C u0 p0 c0 {2,S} {7,T} -4 H u0 p0 c0 {1,S} -5 X u0 p0 c0 {1,D} -6 X u0 p0 c0 {2,D} -7 X u0 p0 c0 {3,T} + +entry( + index = 176, + label = "XNXCXNH", + molecule = +""" +1 X u0 p0 c0 {4,D} +2 X u0 p0 c0 {5,D} +3 X u0 p0 c0 {6,S} +4 N u0 p1 c0 {1,D} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {6,S} +6 N u0 p1 c0 {3,S} {5,S} {7,S} +7 H u0 p0 c0 {6,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-9.84882420E-01, 3.60148185E-02, -5.06524253E-05, 3.62843216E-08, -1.03804604E-11, 2.25861922E+04, 1.66468647E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.02578284E+01, -4.86514372E-03, 8.79773214E-06, -4.77770413E-09, 8.68659255E-13, 1.99824258E+04, -5.39672632E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[1.6859727244306946, 0.025296488286088072, -3.43987529205198e-05, 2.4726477807501015e-08, -7.168138003378745e-12, 8515.099481665826, -8.130923604278514], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.122123145185716, -0.004680413340289875, 8.377743130666183e-06, -4.483216031568061e-09, 8.058109901272755e-13, 6516.20151810385, -50.07405524210492], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -4.749 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 145, - label = "XCHCHO", - molecule = + index = 177, + label = "XCHXCH", + molecule = """ -1 C u0 p0 c0 {2,S} {4,S} {6,D} -2 C u0 p0 c0 {1,S} {3,D} {5,S} -3 O u0 p2 c0 {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 X u0 p0 c0 {1,D} +1 X u0 p0 c0 {3,D} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-1.25342098E+00, 3.27302187E-02, -3.75493266E-05, 2.32114742E-08, -5.93083221E-12, -1.89537119E+04, 9.92661471E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.11794819E+01, -7.79813608E-03, 1.40437569E-05, -7.59182897E-09, 1.37483935E-12, -2.20804404E+04, -5.27836731E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-3.1209931794395565, 0.039484923782041305, -5.467138983795234e-05, 3.872999629649474e-08, -1.0891104308381752e-11, 451.9453965403882, 11.198444841797423], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.50734251320388, -0.006294471225312812, 1.1260009877515602e-05, -6.0234590216421404e-09, 1.0820106089978656e-12, -2470.0851848570073, -51.29677284416462], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.420 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow - The two lowest frequencies, 12.0 and 98.6 cm-1, where replaced by the 2D gas model. +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 146, - label = "XCHCHXO", - molecule = + index = 178, + label = "CH3XCHCH3", + molecule = """ -1 C u0 p0 c0 {2,D} {4,S} {6,S} -2 C u0 p0 c0 {1,D} {3,S} {5,S} -3 O u0 p2 c0 {2,S} {7,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} -6 X u0 p0 c0 {1,S} -7 X u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-6.78192366E-01, 3.26656436E-02, -3.48212682E-05, 1.92013520E-08, -4.23029667E-12, -2.36566764E+04, 1.48082726E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.21109589E+01, -7.88891095E-03, 1.41901384E-05, -7.66128189E-09, 1.38633384E-12, -2.69133536E+04, -6.32645953E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-0.1400409666512144, 0.0358616573805749, -1.1102176671150235e-05, -8.973978217693699e-09, 5.916365065482844e-12, -15015.358613475808, -0.9771561017963037], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[21.506547199527056, -0.021538703607543497, 3.8413419358689606e-05, -2.0490479295625848e-08, 3.671042935515286e-12, -21138.77526673161, -113.46376258033209], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -3.816 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 147, - label = "H2C(OH)OHX", - molecule = + index = 179, + label = "XCHCHCH2", + molecule = """ -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 O u0 p2 c0 {1,S} {6,S} -3 O u0 p2 c0 {1,S} {7,S} +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {6,S} {7,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} -8 X u0 p0 c0 +8 X u0 p0 c0 {2,D} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[1.92629641E+00, 2.39209948E-02, -1.11029110E-05, -3.27472177E-09, 3.46492626E-12, -5.47184077E+04, -7.62359459E-01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.49097254E+01, -1.14976893E-02, 2.03256816E-05, -1.07026073E-08, 1.89947433E-12, -5.82986304E+04, -6.78769969E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-0.5930119750582115, 0.0357123971055562, -2.8891957700799386e-05, 1.0354010548507836e-08, -6.877423743232263e-13, 6188.131571402344, 4.071149731697592], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[15.8597536839669, -0.012892247392929499, 2.298994138975832e-05, -1.226064568538439e-08, 2.1968936084718764e-12, 1820.4586600148814, -80.09977440115034], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -0.341 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 12.0 and 12.0 cm-1, where replaced by the 2D gas model. +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 148, - label = "XOCH2OH", - molecule = + index = 180, + label = "XCH2XN", + molecule = """ -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 O u0 p2 c0 {1,S} {7,S} -3 O u0 p2 c0 {1,S} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 X u0 p0 c0 {2,S} +1 X u0 p0 c0 {3,S} +2 X u0 p0 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 N u0 p1 c0 {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[1.07412510E+00, 2.29655848E-02, -1.22605664E-05, -1.24601909E-09, 2.54035334E-12, -4.47916098E+04, 1.02956006E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.30486159E+01, -9.84841705E-03, 1.75672095E-05, -9.37554784E-09, 1.68161712E-12, -4.80975623E+04, -6.08626514E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-1.048539496567397, 0.028672134412854544, -3.4822727493620256e-05, 2.2596366150330564e-08, -5.960534505402434e-12, 2061.8707131861015, 2.506598515261556], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[9.414354437146736, -0.006532482900153397, 1.1674953931296616e-05, -6.240267006137637e-09, 1.120140605442701e-12, -504.9184387149962, -49.970693413788126], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -1.593 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow - The two lowest frequencies, 42.0 and 64.2 cm-1, where replaced by the 2D gas model. +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 149, - label = "XCHCH2XCH", - molecule = + index = 181, + label = "XCCCH2", + molecule = """ -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {8,D} -3 C u0 p0 c0 {1,S} {7,S} {9,D} +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {6,D} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 X u0 p0 c0 {2,D} -9 X u0 p0 c0 {3,D} +6 X u0 p0 c0 {3,D} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[-4.87253669E+00, 5.56211271E-02, -6.41174541E-05, 3.90946699E-08, -9.64986424E-12, 5.91492593E+03, 1.84285138E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.60332585E+01, -1.30870619E-02, 2.34592896E-05, -1.25997206E-08, 2.27017641E-12, 7.10566828E+02, -8.68123330E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-0.38282616058402286, 0.031836927774111574, -4.013913643908383e-05, 2.76197059991355e-08, -7.788498432256708e-12, 11491.802974640417, 5.759691566008787], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.118041425372649, -0.007405977271224236, 1.326166656689412e-05, -7.105186320975667e-09, 1.277628341255651e-12, 8680.117968017652, -51.8345512580855], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -1.808 eV. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 12 and 99.7,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) entry( - index = 150, - label = "NH2NCH3CH3X", - molecule = + index = 182, + label = "XCHCXC", + molecule = """ -1 X u0 p0 c0 -2 N u0 p1 c0 {6,S} {7,S} {3,S} -3 N u0 p1 c0 {2,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - +1 C u0 p0 c0 {2,D} {5,S} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {6,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +6 X u0 p0 c0 {3,D} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[1.27930094E+00, 3.73588524E-02, -3.24477076E-06, -1.92109556E-08, 9.76954628E-12, -5.63333320E+03, -6.25101116E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[2.58884006E+01, -2.53252352E-02, 4.51283957E-05, -2.40437180E-08, 4.30413008E-12, -1.27235041E+04, -1.34769870E+02], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[0.7048277092422881, 0.02837622327056927, -3.786454122395749e-05, 2.6544126539255356e-08, -7.541792545029187e-12, 33604.98464982183, -4.37179167652629], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[10.196865264094049, -0.00492541422276227, 8.881812446091055e-06, -4.805478550851786e-09, 8.71058813509183e-13, 31336.478952438767, -51.66534802230851], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - entry( - index = 151, - label = "XNNCH3", - molecule = + index = 183, + label = "XCHXCCH3", + molecule = """ -1 X u0 p0 c0 {2,S} -2 N u0 p1 c0 {1,S} {3,D} -3 N u0 p1 c0 {2,D} {4,S} -4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,D} {4,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {1,S} +9 X u0 p0 c0 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[2.05612818E+00, 1.86666480E-02, -7.74479384E-06, -1.95758885E-09, 1.92568184E-12, 5.00003138E+03, -3.47635747E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.29156471E+01, -1.05530256E-02, 1.88650700E-05, -1.00948331E-08, 1.81321697E-12, 1.93719869E+03, -5.98359839E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-1.2361787460079208, 0.03911932656125317, -3.594457356435844e-05, 1.7078262888814518e-08, -3.0713100620497813e-12, -6077.112665127484, 3.5451000398087102], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[15.90734226084832, -0.01304854954877844, 2.331875870775683e-05, -1.2471530616531137e-08, 2.239506274355972e-12, -10565.85459861775, -83.81971063732256], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow - The two lowest frequencies, 49.8 and 84.2 cm-1, where replaced by the 2D gas model. +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - entry( - index = 152, - label = "XNXNCH3", - molecule = + index = 184, + label = "CH3CHCH2X", + molecule = """ -1 X u0 p0 c0 {3,D} -2 X u0 p0 c0 {4,S} -3 N u0 p1 c0 {1,D} {4,S} -4 N u0 p1 c0 {2,S} {3,S} {5,S} -5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[1.99010144E+00, 2.13326449E-02, -9.70900053E-06, -2.10194294E-09, 2.38717379E-12, 1.55199922E+03, -9.89032878E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.38688802E+01, -1.07240189E-02, 1.91817832E-05, -1.02750910E-08, 1.84742322E-12, -1.77747171E+03, -7.14754329E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-1.0128370102000817, 0.03960548374689045, -2.417962420043452e-05, 3.235675321653288e-09, 1.9931520300565775e-12, -10478.950044613097, 3.3418589151508353], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[19.594121464710238, -0.018498151073632958, 3.295800995994865e-05, -1.7553531532329174e-08, 3.1414010692689637e-12, -16112.317257069628, -102.82847617515372], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - entry( - index = 153, - label = "ONNCH3CH3", - molecule = + index = 185, + label = "XNHNH2", + molecule = """ -1 X u0 p0 c0 -2 O u0 p2 c0 {3,D} -3 N u0 p1 c0 {2,D} {4,S} -4 N u0 p1 c0 {3,S} {5,S} {6,S} -5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} -6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} - +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[3.28583389E+00, 2.85941532E-02, 6.37752657E-06, -2.61155947E-08, 1.18343356E-11, -1.17733812E+04, -8.05877997E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[2.39240137E+01, -2.09893823E-02, 3.75206126E-05, -2.00896949E-08, 3.61070540E-12, -1.78625709E+04, -1.16563009E+02], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[0.26316412282736656, 0.026729602411968388, -2.8237341091650866e-05, 1.616455490574562e-08, -3.698354050142505e-12, 5409.0030282895805, -2.4462236547724867], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[11.199487227368975, -0.008342042432602436, 1.4711415811189053e-05, -7.709955049985035e-09, 1.3627207427774455e-12, 2648.662575435421, -57.701499632659676], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: - The two lowest frequencies, 61.4 and 92.5 cm-1, where replaced by the 2D gas model. +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) entry( - index = 154, - label = "ONNH2", - molecule = + index = 186, + label = "XCHCXCH", + molecule = """ -1 X u0 p0 c0 -2 O u0 p2 c0 {3,D} -3 N u0 p1 c0 {2,D} {4,S} -4 N u0 p1 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} - - +1 C u0 p0 c0 {2,D} {6,S} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {7,S} {5,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[2.35560599E+00, 2.39350579E-02, -2.48491832E-05, 1.37770503E-08, -3.09088866E-12, -9.53794690E+03, -1.07241248E+01], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.21064439E+01, -6.82561852E-03, 1.21345130E-05, -6.43675978E-09, 1.14906374E-12, -1.20308833E+04, -6.01337500E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-1.2598047993537704, 0.042911094240943054, -6.112566082045491e-05, 4.4810530550478744e-08, -1.3045475719455122e-11, 19827.637239158485, 3.525331523354242], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.261893524177161, -0.006846928037540233, 1.224790567944862e-05, -6.547795140904026e-09, 1.175607426976468e-12, 16722.459348460732, -63.243841312769234], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) - entry( - index = 155, - label = "ONOHX", - molecule = + index = 187, + label = "XNO2", + molecule = """ -1 X u0 p0 c0 -2 O u0 p2 c0 {3,D} -3 N u0 p1 c0 {2,D} {4,S} -4 O u0 p2 c0 {3,S} {5,S} -5 H u0 p0 c0 {4,S} - - +1 X u0 p0 c0 {2,S} +2 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p3 c-1 {2,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[1.82631533E+00, 2.52000036E-02, -3.34714363E-05, 2.34571524E-08, -6.67157649E-12, -2.63446499E+04, -8.83344324E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.03205486E+01, -4.52195904E-03, 8.14375748E-06, -4.39788619E-09, 7.95997723E-13, -2.83793884E+04, -5.11770432E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[1.6007879331370871, 0.014704856571844503, -1.4669757091958005e-05, 6.819313569634828e-09, -1.147982283770417e-12, -22934.49336450225, -0.7662797899264149], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[7.295789997642349, -0.0025855481326240684, 4.764103709943176e-06, -2.6619174816996855e-09, 4.947906056262268e-13, -24420.493492452653, -29.782768933213145], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. +The two lowest frequencies, 31.35 and 43.35,where replaced by the 2D gas model. """, metal = "Pt", facet = "111", ) entry( - index = 156, - label = "XNHNO", - molecule = + index = 188, + label = "XCHCHXO", + molecule = """ -1 X u0 p0 c0 {2,S} -2 N u0 p1 c0 {1,S} {3,S} {5,S} -3 N u0 p1 c0 {2,S} {4,D} -4 O u0 p2 c0 {3,D} -5 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,D} {4,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {3,S} """, thermo = NASA( polynomials = [ - NASAPolynomial(coeffs=[7.49956996E-01, 2.58638874E-02, -2.97338427E-05, 1.73272877E-08, -4.02426009E-12, -8.51791561E+03, -4.46327453E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[1.01655077E+01, -4.85014146E-03, 8.72317697E-06, -4.70781666E-09, 8.52302800E-13, -1.08619949E+04, -5.18921814E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + NASAPolynomial(coeffs=[-0.6781966405200736, 0.03266565712193109, -3.482127801000223e-05, 1.920135282524885e-08, -4.230292086782209e-12, -23656.675617027107, 1.4808479870715603], Tmin=(298.0,'K'),Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[12.110968689306423, -0.007888924559054636, 1.4190152363739675e-05, -7.661288158980836e-09, 1.3863348748647986e-12, -26913.35871054669, -63.26465291869984], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], Tmin = (298.0,'K'), Tmax = (2000.0,'K'), ), - longDesc = u"""Calculated by Kirk Badger at Brown University using statistical mechanics (file: ThermoPt111.py). - Based on DFT calculations by Kirk Badger from Brown University. DFT calculations were performed with Quantum Espresso - using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) - following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: - kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. +longDesc = u""" +Calculated by Kirk Badger at Brown University using statistical mechanics methods implemented in +Franklin Goldsmith's thermo_kinetics_scripts repository in the new_workflow folder: + +https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow + +DFT calculations were performed with Quantum Espresso using PAW pseudopotentals and the BEEF-vdW +functional for an optimized 3x3x4 supercell with the bottom 2 layers fixed. The following settings +were applied: kpoints=5x5x1, ecutwfc=50 Ry (60 Ry single point evaluation after), +smearing='marzari-vanderbilt', degauss=0.02, mixing_mode='local-TF', conv_thr=1e-12, fmax=1e-3. """, metal = "Pt", facet = "111", ) -