From 3197830f439d400bc457495eac971da95dd88907 Mon Sep 17 00:00:00 2001 From: kblondal Date: Tue, 28 Aug 2018 12:52:33 -0400 Subject: [PATCH 01/12] added Pt_surfacethermo file --- input/thermo/libraries/Pt_surfaceThermo.py | 1773 ++++++++++++++++++++ 1 file changed, 1773 insertions(+) create mode 100644 input/thermo/libraries/Pt_surfaceThermo.py diff --git a/input/thermo/libraries/Pt_surfaceThermo.py b/input/thermo/libraries/Pt_surfaceThermo.py new file mode 100644 index 0000000000..1dc838d9cc --- /dev/null +++ b/input/thermo/libraries/Pt_surfaceThermo.py @@ -0,0 +1,1773 @@ +#!/usr/bin/env python +# encoding: utf-8 + +entry( + index = 1, + label = "vacant", + molecule = +""" +1 Pt 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=(300.0,'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')), + ], + Tmin = (300.0, 'K'), + Tmax = (3000.0, 'K'), + ), +) + +entry( + index = 2, + label = "H_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + -1.967029880E+00, 1.679207140E-02, -2.503141390E-05, 1.804854550E-08, + -5.114915440E-12, -3.203148470E+03, 7.682112580E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 2.719678530E+00, -1.076956900E-03, 2.001923030E-06, -1.128655390E-09, + 2.112684300E-13, -4.237391580E+03, -1.527930800E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 3, + label = "H2_ads", + molecule = +""" +1 Pt u0 p0 c0 +2 H u0 p0 c0 {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 3.789351110E+00, 1.101480210E-03, -2.313201000E-06, 2.119378260E-09, + -6.313500070E-13, -1.867003330E+03, -1.006164650E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 4.067002080E+00, -5.017806830E-04, 6.707394750E-07, -1.791712200E-10, + 8.868912370E-15, -1.891077100E+03, -1.126217240E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 4, + label = "H2O_ads", + molecule = +""" +1 Pt 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=[ + 2.537772660E+00, 9.453720100E-03, -1.413256640E-05, 1.167309450E-08, + -3.676576400E-12, -3.845514540E+04, -5.365485620E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 5.847894650E+00, -3.315268160E-03, 5.620187850E-06, -2.758648930E-09, + 4.612790670E-13, -3.918465990E+04, -2.156226990E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 5, + label = "OH_ads", + molecule = +""" +1 Pt 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=[ + 1.073485830E+00, 1.726522060E-02, -3.177122320E-05, 2.715365680E-08, + -8.694489570E-12, -2.529759270E+04, -5.656223370E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 5.018710210E+00, -1.354252630E-03, 2.276873010E-06, -1.094077420E-09, + 1.793972220E-13, -2.599528970E+04, -2.411600310E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 6, + label = "HO-OH_ads", + molecule = +""" +1 Pt u0 p0 c0 +2 O u0 p2 c0 {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=[ + 2.837241990E+00, 1.403751750E-02, -1.463804180E-05, 8.154749030E-09, + -1.742665040E-12, -3.666070150E+04, -5.583587160E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 8.638673050E+00, -4.649793400E-03, 8.110187690E-06, -4.178923370E-09, + 7.286577310E-13, -3.811206670E+04, -3.485186360E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 7, + label = "O2_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,S} {3,S} +2 Pt u0 p0 c0 {1,S} {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=[ + 7.443703460E-01, 2.110274680E-02, -3.612667540E-05, 2.910321110E-08, + -9.016898340E-12, -2.592456660E+04, -4.833568320E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 5.796391270E+00, -7.490423320E-04, 1.406801680E-06, -7.970925650E-10, + 1.496965290E-13, -2.692009500E+04, -2.897152270E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 8, + label = "OOH_ads", + molecule = +""" +1 Pt 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=[ + 2.354362490E+00, 1.561994550E-02, -2.440448920E-05, 1.899141380E-08, + -5.723999400E-12, -2.786958090E+04, -5.451454320E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 6.828621010E+00, -2.146900670E-03, 3.733793480E-06, -1.909236350E-09, + 3.309557410E-13, -2.882567240E+04, -2.720768780E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 9, + label = "O_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 1.797223820E-01, 1.254531560E-02, -2.299245880E-05, 1.941871770E-08, + -6.224140990E-12, -2.291484860E+04, -2.224097280E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 2.920508970E+00, -2.704555870E-04, 5.156106320E-07, -2.939112120E-10, + 5.540304640E-14, -2.341152430E+04, -1.509405360E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 10, + label = "O-NH2_ads", + molecule = +""" +1 Pt 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 1.444985870E+00, 1.600378770E-02, -1.546581830E-05, 8.193744020E-09, + -1.734019180E-12, -1.448774280E+04, -8.531535870E-01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 8.427278950E+00, -5.740936460E-03, 1.013806970E-05, -5.324270730E-09, + 9.425386670E-13, -1.628811100E+04, -3.630547990E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 11, + label = "O-CH3_ads", + molecule = +""" +1 Pt 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=[ + 1.966896120E+00, 9.933156690E-03, 6.039548340E-06, -1.314991490E-08, + 5.516156980E-12, -2.611317930E+04, -3.141256370E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.028360810E+01, -9.416926730E-03, 1.678746060E-05, -8.951656980E-09, + 1.603358220E-12, -2.860449180E+04, -4.703615990E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 12, + label = "NH3_ads", + molecule = +""" +1 Pt 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=[ + 1.314967740E+00, 1.469982890E-02, -1.306790710E-05, 6.993608690E-09, + -1.529210790E-12, -1.453057740E+04, -4.299925920E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 8.394599160E+00, -7.226399710E-03, 1.261697690E-05, -6.509524410E-09, + 1.135635490E-12, -1.636590850E+04, -4.028566780E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 13, + label = "NH2_ads", + molecule = +""" +1 Pt 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=[ + -1.890107590E+00, 2.862179970E-02, -4.345452370E-05, 3.341432850E-08, + -9.994997880E-12, -4.878935280E+03, 6.349976100E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 6.679688400E+00, -4.642677320E-03, 8.128720250E-06, -4.204365180E-09, + 7.351328870E-13, -6.752260130E+03, -3.551819040E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 14, + label = "NH_ads", + molecule = +""" +1 Pt 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=[ + -2.686630980E+00, 2.891974860E-02, -4.763985660E-05, 3.773680640E-08, + -1.148951770E-11, -1.395786670E+03, 9.810767350E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 4.827006990E+00, -2.463802090E-03, 4.353788540E-06, -2.278951850E-09, + 4.025081450E-13, -2.923329960E+03, -2.633929730E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 15, + label = "N_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + -8.621580740E-01, 1.653217230E-02, -2.951874530E-05, 2.447413870E-08, + -7.738948370E-12, 4.568728490E+03, 2.272637920E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 2.878127250E+00, -4.325471470E-04, 8.188684650E-07, -4.656415630E-10, + 8.765221080E-14, 3.867889910E+03, -1.541181530E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 16, + label = "H2N-OH_ads", + molecule = +""" +1 Pt 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=[ + 1.219300230E+00, 1.830792140E-02, -1.289817480E-05, 3.119694590E-09, + 5.171384150E-13, -2.100855500E+04, 5.247642460E-01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.024887730E+01, -7.981630470E-03, 1.402522700E-05, -7.314557790E-09, + 1.287963900E-12, -2.341342530E+04, -4.573611540E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 17, + label = "HN-O_ads", + molecule = +""" +1 Pt 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 1.080958060E+00, 1.292192670E-02, -1.333745400E-05, 7.751586780E-09, + -1.926122460E-12, -1.383218460E+04, 6.085460490E-01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 6.476718510E+00, -3.957940290E-03, 7.093004740E-06, -3.806276690E-09, + 6.853887560E-13, -1.523100080E+04, -2.679966580E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 18, + label = "HN-OH_ads", + molecule = +""" +1 Pt 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=[ + -9.438345260E-02, 2.798013010E-02, -3.687170920E-05, 2.547971650E-08, + -7.027465420E-12, -1.753103530E+04, -1.144428380E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 9.447618320E+00, -5.668797680E-03, 1.002345690E-05, -5.269974200E-09, + 9.339851720E-13, -1.978516270E+04, -4.859736260E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 19, + label = "NO_ads", + molecule = +""" +1 Pt 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=[ + 1.912534520E+00, 1.197429480E-02, -1.741507400E-05, 1.310501300E-08, + -3.984403090E-12, -1.960944880E+04, -9.509206200E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 5.582005070E+00, -1.446986760E-03, 2.668412780E-06, -1.486679600E-09, + 2.756138510E-13, -2.046685430E+04, -2.767857920E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 20, + label = "NO-h_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,S} {3,D} +2 Pt u0 p0 c0 {1,S} {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=[ + 2.315668890E+00, 5.677595510E-03, -6.715038090E-06, 4.784832250E-09, + -1.503902040E-12, -1.725234080E+04, -4.646781770E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 4.550609120E+00, -1.475553230E-03, 2.701862050E-06, -1.492600900E-09, + 2.748394820E-13, -1.783606340E+04, -1.599271090E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 21, + label = "NOH_ads", + molecule = +""" +1 Pt 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=[ + 7.029683490E-01, 2.370249400E-02, -3.553301940E-05, 2.656233920E-08, + -7.776626560E-12, -1.652308840E+04, -4.533115280E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 7.645214550E+00, -2.917207410E-03, 5.163780850E-06, -2.715266750E-09, + 4.816343880E-13, -1.805333470E+04, -3.852251510E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 22, + label = "H2N-NH2_ads", + molecule = +""" +1 Pt 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 7.109377300E-01, 1.858149570E-02, -5.982437370E-06, -4.760234540E-09, + 3.311219350E-12, -2.755797370E+03, 2.411624270E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.183677000E+01, -1.131777530E-02, 1.993389930E-05, -1.043422170E-08, + 1.842308550E-12, -5.858494110E+03, -5.524324320E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 23, + label = "HN-NH_ads", + molecule = +""" +1 Pt 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=[ + 4.624806040E-01, 2.374639300E-02, -2.791277020E-05, 1.764540480E-08, + -4.521952260E-12, 1.086899090E+04, -3.539451840E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 9.400984060E+00, -5.986533070E-03, 1.061363220E-05, -5.605442160E-09, + 9.969149140E-13, 8.663754620E+03, -4.844415590E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 24, + label = "NN_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,S} {3,S} +2 Pt u0 p0 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 4.139939170E+00, -9.927559100E-04, 1.767040330E-06, -1.578843420E-10, + -3.642067120E-13, -4.380795290E+03, -7.289846350E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 4.386605170E+00, -1.506923910E-03, 2.676405940E-06, -1.415318030E-09, + 2.513633790E-13, -4.482254750E+03, -8.669017440E+00], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 25, + label = "HN-NH2_ads", + molecule = +""" +1 Pt 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=[ + 1.471200560E-01, 2.683756430E-02, -2.812550560E-05, 1.595952190E-08, + -3.617411930E-12, 5.509297690E+03, -2.023136970E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.117882480E+01, -8.425909350E-03, 1.486608940E-05, -7.796527340E-09, + 1.378811320E-12, 2.718565830E+03, -5.779014990E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 26, + label = "N-NH_ads", + molecule = +""" +1 Pt 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=[ + 1.093239410E+00, 1.853336280E-02, -2.468376290E-05, 1.771916790E-08, + -5.170176790E-12, 1.007693290E+04, -5.676714430E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 7.475684980E+00, -3.838773590E-03, 6.871431070E-06, -3.677285720E-09, + 6.607737430E-13, 8.545080880E+03, -3.749613350E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 27, + label = "N-NH2_ads", + molecule = +""" +1 Pt 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=[ + 5.701297380E-01, 2.468155620E-02, -3.143570400E-05, 2.151896510E-08, + -5.940883200E-12, 5.195654020E+03, -4.186492000E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 9.375216130E+00, -5.750585450E-03, 1.015574400E-05, -5.329412770E-09, + 9.431018670E-13, 3.078119870E+03, -4.814499340E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 28, + label = "HN-NH-h_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,S} {3,S} +2 Pt u0 p0 c0 {1,S} {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=[ + 2.334954140E-01, 2.266105500E-02, -2.362244440E-05, 1.283897650E-08, + -2.733729910E-12, 9.550373880E+03, -2.294914280E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 9.359530680E+00, -6.295535350E-03, 1.118941990E-05, -5.935327740E-09, + 1.059265110E-12, 7.233656080E+03, -4.847482170E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 29, + label = "HN-N-h_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,S} {3,S} +2 Pt u0 p0 c0 {1,S} {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=[ + -9.333668050E-03, 2.284860100E-02, -3.139310050E-05, 2.251048610E-08, + -6.485274120E-12, 7.544688910E+03, -1.632532260E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 7.454489580E+00, -3.873082080E-03, 6.936969980E-06, -3.715192840E-09, + 6.681941440E-13, 5.790743110E+03, -3.868062300E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 30, + label = "HN-CH3_ads", + molecule = +""" +1 Pt 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=[ + 4.900390160E-01, 2.209325530E-02, -9.261491620E-06, -3.139279890E-09, + 2.925697880E-12, -5.593036760E+03, -2.833808710E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.307876640E+01, -1.203119460E-02, 2.139494100E-05, -1.136363310E-08, + 2.029340940E-12, -9.102990380E+03, -6.803188270E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 31, + label = "N-CH2_ads", + molecule = +""" +1 Pt 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 7.251785550E-01, 2.128262430E-02, -2.340814270E-05, 1.470287460E-08, + -3.898541210E-12, 2.523923310E+03, -4.111146940E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 9.381583770E+00, -6.590227470E-03, 1.176829060E-05, -6.281809660E-09, + 1.126156350E-12, 3.196977850E+02, -4.788412020E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 32, + label = "N-CH3_ads", + molecule = +""" +1 Pt 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=[ + 4.575824640E-01, 2.082278460E-02, -1.316662000E-05, 2.487779750E-09, + 6.586814430E-13, -5.313736880E+03, -3.129385580E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.123346490E+01, -9.613921010E-03, 1.716616220E-05, -9.170601990E-09, + 1.645104190E-12, -8.264883000E+03, -5.865670810E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 33, + label = "ON-O_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,S} +2 N u0 p0 c1 {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=[ + 1.908949200E+00, 2.036846110E-02, -3.030122180E-05, 2.191995790E-08, + -6.250090720E-12, 9.003214300E+03, -2.726671970E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 7.636130060E+00, -1.383989810E-03, 2.571362700E-06, -1.448349250E-09, + 2.709019330E-13, 7.732608970E+03, -3.081328960E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 34, + label = "C_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + -1.734306970E+00, 1.898554710E-02, -3.235636610E-05, 2.592698900E-08, + -7.991024510E-12, 6.363859220E+03, 6.254450290E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 2.821925480E+00, -6.611677530E-04, 1.241794400E-06, -7.039894500E-10, + 1.322758700E-13, 5.464681900E+03, -1.552508610E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 35, + label = "C-C_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,S} {3,D} +2 Pt u0 p0 c0 {1,S} {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=[ + 2.222827940E-01, 1.969086000E-02, -3.076268160E-05, 2.359374390E-08, + -7.124384420E-12, 2.428422350E+04, -3.036351130E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 5.607597960E+00, -1.419218560E-03, 2.634098110E-06, -1.478306560E-09, + 2.756497440E-13, 2.310969350E+04, -2.931776010E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 36, + label = "C-CH2_ads", + molecule = +""" +1 Pt 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=[ + -2.047857060E+00, 3.381486540E-02, -4.457753000E-05, 3.083182790E-08, + -8.569006620E-12, -2.280275200E+03, 6.644690480E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 9.428317660E+00, -6.481254180E-03, 1.158799710E-05, -6.194951640E-09, + 1.112190750E-12, -5.009777060E+03, -5.049459950E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 37, + label = "C-CH3_ads", + molecule = +""" +1 Pt 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=[ + 1.576031040E-01, 2.342934130E-02, -1.866836610E-05, 7.292343700E-09, + -8.790086710E-13, -1.125115070E+04, -1.735822780E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.130503360E+01, -9.406229300E-03, 1.679356780E-05, -8.969014990E-09, + 1.608556210E-12, -1.423361380E+04, -5.883637900E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 38, + label = "CH_ads", + molecule = +""" +1 Pt 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=[ + -3.009507790E+00, 3.021933410E-02, -4.995462940E-05, 3.994784640E-08, + -1.230215580E-11, -3.133538590E+03, 1.123144640E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 4.884827150E+00, -2.708470840E-03, 4.846491090E-06, -2.585140890E-09, + 4.631810530E-13, -4.750831740E+03, -2.678711450E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 39, + label = "CH-CH_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,S} {3,D} +2 Pt u0 p0 c0 {1,S} {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=[ + -1.688980570E+00, 3.528312630E-02, -4.975784930E-05, 3.621761990E-08, + -1.045886290E-11, 2.158866520E+02, 6.752389050E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 9.571818320E+00, -5.980766930E-03, 1.067377820E-05, -5.688381210E-09, + 1.018604960E-12, -2.375834770E+03, -4.888707440E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 40, + label = "CH-CH-vdw_ads", + molecule = +""" +1 Pt 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 1.111802820E+00, 2.490616590E-02, -3.964044010E-05, 3.239148690E-08, + -1.019758240E-11, 2.121358700E+04, 4.054766510E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 8.553285930E+00, -4.891489680E-03, 8.553175480E-06, -4.413048920E-09, + 7.695103000E-13, 1.961410850E+04, -3.212192450E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 41, + label = "CH2_ads", + molecule = +""" +1 Pt 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=[ + -2.266023670E+00, 2.925177650E-02, -4.327287970E-05, 3.306557230E-08, + -9.932426410E-12, -2.236194450E+02, 8.227512880E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 6.825726350E+00, -5.171925050E-03, 9.195519380E-06, -4.871014860E-09, + 8.677130910E-13, -2.268866210E+03, -3.644107520E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 42, + label = "CH2-CH2_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,S} {3,S} +2 Pt u0 p0 c0 {1,S} {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=[ + -2.397376040E+00, 3.731943530E-02, -3.731407020E-05, 1.984351090E-08, + -4.158833000E-12, -8.089853170E+03, 9.523838100E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.325998030E+01, -1.178742920E-02, 2.100171070E-05, -1.118234380E-08, + 2.000748970E-12, -1.210782360E+04, -6.988231750E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 43, + label = "CH3_ads", + molecule = +""" +1 Pt 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=[ + 5.800998770E-01, 1.663999770E-02, -1.391648700E-05, 6.706315820E-09, + -1.310788280E-12, -6.309266590E+03, -7.571483820E-01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 8.678705730E+00, -7.842393860E-03, 1.389561760E-05, -7.336006350E-09, + 1.303215040E-12, -8.449598310E+03, -4.209672320E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 44, + label = "CH3-CH3_ads", + molecule = +""" +1 Pt 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} +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=[ + 3.199748510E+00, 7.938417190E-03, 2.694131640E-05, -3.534537030E-08, + 1.322078210E-11, -1.457835120E+04, -1.679527050E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.591696090E+01, -1.756168600E-02, 3.122554630E-05, -1.658749690E-08, + 2.961569650E-12, -1.861121440E+04, -6.985675090E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 45, + label = "CH4_ads", + molecule = +""" +1 Pt 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=[ + 5.262470020E+00, -7.427034130E-03, 3.364723360E-05, -3.294011500E-08, + 1.102592580E-11, -1.160383200E+04, -1.009205410E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 9.549811810E+00, -1.037194280E-02, 1.831835610E-05, -9.633330270E-09, + 1.705585500E-12, -1.327172180E+04, -3.453745770E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 46, + label = "CN_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,S} {3,D} +2 Pt u0 p0 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,D} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 4.117599990E+00, 2.619254580E-03, -2.385972420E-06, 1.993708990E-09, + -8.124100350E-13, 7.239716470E+03, -1.736311380E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 5.524181070E+00, -1.468837310E-03, 2.673570050E-06, -1.464548470E-09, + 2.678157720E-13, 6.839186390E+03, -2.463841500E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 47, + label = "CNH_ads", + molecule = +""" +1 Pt 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=[ + 2.594969490E+00, 1.650891770E-02, -2.539744080E-05, 2.024680050E-08, + -6.321037440E-12, -2.382888560E+03, -1.158838360E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 7.619047260E+00, -2.921867970E-03, 5.154785750E-06, -2.695250540E-09, + 4.754949230E-13, -3.499442720E+03, -3.619059370E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 48, + label = "CNH2_ads", + molecule = +""" +1 Pt 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 1.530875380E+00, 2.162308060E-02, -2.713296490E-05, 1.849380210E-08, + -5.093057920E-12, -1.036861660E+04, -8.384684160E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 9.404684800E+00, -5.413275340E-03, 9.516934000E-06, -4.959469070E-09, + 8.728609050E-13, -1.227074700E+04, -4.773734890E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 49, + label = "CO-f_ads", + molecule = +""" +1 Pt 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=[ + 2.701122720E+00, 8.766501660E-03, -1.295124180E-05, 1.041945940E-08, + -3.397003160E-12, -4.064376250E+04, -1.287305120E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 5.528212260E+00, -1.526317370E-03, 2.797923910E-06, -1.545503510E-09, + 2.845235910E-13, -4.131922900E+04, -2.691571840E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 50, + label = "COH_ads", + molecule = +""" +1 Pt 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=[ + 8.634377440E-01, 2.148060540E-02, -3.000095250E-05, 2.117290110E-08, + -5.909234910E-12, -3.669519900E+04, -5.107497320E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 7.594790560E+00, -3.068473820E-03, 5.435926470E-06, -2.864635600E-09, + 5.091492240E-13, -3.823859790E+04, -3.836747930E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 51, + label = "H2C-CH_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,S} {3,S} +2 Pt u0 p0 c0 {1,S} {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=[ + -3.717415240E+00, 4.456392320E-02, -5.866221190E-05, 4.058802560E-08, + -1.125848030E-11, -2.986009480E+03, 1.370561240E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.148266010E+01, -8.876450790E-03, 1.585906870E-05, -8.470882520E-09, + 1.519445910E-12, -6.597182870E+03, -6.195456650E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 52, + label = "H2C-CH3_ads", + molecule = +""" +1 Pt 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=[ + -3.107042530E-01, 2.316700050E-02, -5.713979370E-06, -7.481218870E-09, + 4.466479270E-12, -1.029405160E+04, 6.880783850E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.409152890E+01, -1.476228650E-02, 2.628613620E-05, -1.398947660E-08, + 2.501675250E-12, -1.437832120E+04, -6.801646900E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 53, + label = "H2C-NH_ads", + molecule = +""" +1 Pt 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=[ + -3.225764610E-01, 2.088075190E-02, -1.296916540E-05, 1.296828000E-09, + 1.405944810E-12, 3.665139400E+03, 6.825006960E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.027049470E+01, -9.061706980E-03, 1.610744870E-05, -8.551186370E-09, + 1.526732760E-12, 7.889389920E+02, -4.769270980E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 54, + label = "H2C-NH2_ads", + molecule = +""" +1 Pt 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=[ + -4.505110660E-01, 2.595035850E-02, -2.005819370E-05, 7.122848120E-09, + -4.601839740E-13, -9.978755620E+03, 7.092621040E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.207763590E+01, -1.109003320E-02, 1.958896350E-05, -1.029604420E-08, + 1.823795900E-12, -1.330449870E+04, -5.699663650E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 55, + label = "H2C-O_ads", + molecule = +""" +1 Pt 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=[ + -7.308579970E-01, 2.294062590E-02, -2.431842600E-05, 1.392981890E-08, + -3.269162720E-12, -2.642065330E+04, 7.872241010E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 8.531231470E+00, -6.493436800E-03, 1.163379150E-05, -6.243796770E-09, + 1.124208670E-12, -2.878505430E+04, -3.902385670E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 56, + label = "H2C-OH_ads", + molecule = +""" +1 Pt 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=[ + -2.459939070E-01, 2.289047240E-02, -1.870793910E-05, 6.934422500E-09, + -5.294722990E-13, -3.501905430E+04, 6.342284080E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.032046890E+01, -8.548569300E-03, 1.514850330E-05, -8.002387830E-09, + 1.423474530E-12, -3.780786390E+04, -4.764673480E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 57, + label = "H2CN-h_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,S} {3,S} +2 Pt u0 p0 c0 {1,S} {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=[ + -8.027196090E-01, 2.772321130E-02, -3.318227800E-05, 2.125961760E-08, + -5.542573340E-12, 2.082287050E+03, 1.564258850E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 9.433404420E+00, -6.492223650E-03, 1.160241250E-05, -6.201496760E-09, + 1.113161470E-12, -4.402180300E+02, -4.983152020E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 58, + label = "H2CNH-h_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,S} {3,S} +2 Pt u0 p0 c0 {1,S} {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=[ + -3.223188660E+00, 4.083795160E-02, -5.082181840E-05, 3.338936560E-08, + -8.818806800E-12, -2.399461220E+03, 1.163075000E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.133478410E+01, -8.906917800E-03, 1.586267500E-05, -8.435108140E-09, + 1.508070290E-12, -5.922420680E+03, -6.116976830E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 59, + label = "H3C-NH2_ads", + molecule = +""" +1 Pt 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=[ + 7.905759400E-01, 1.658523240E-02, 6.481844370E-06, -1.792981560E-08, + 7.876740930E-12, -1.510000630E+04, 2.425874390E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.377296490E+01, -1.467982200E-02, 2.600997950E-05, -1.374255770E-08, + 2.444013230E-12, -1.891951550E+04, -6.578987570E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 60, + label = "H3C-OH_ads", + molecule = +""" +1 Pt 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[ + 2.705067260E+00, 1.009135940E-02, 1.002606800E-05, -1.809096030E-08, + 7.445396730E-12, -3.665965680E+04, -4.481359600E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.215394940E+01, -1.131734600E-02, 2.003420860E-05, -1.057240900E-08, + 1.878528130E-12, -3.950649720E+04, -5.446175640E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 61, + label = "HC-C_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,S} {3,S} +2 Pt u0 p0 c0 {1,S} {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=[ + 5.411705530E-02, 2.527009210E-02, -3.758039330E-05, 2.829108830E-08, + -8.395763250E-12, 1.424965930E+04, -1.637663870E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 7.622943620E+00, -3.433215320E-03, 6.147708550E-06, -3.289316720E-09, + 5.910207600E-13, 1.255419690E+04, -3.880190340E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 62, + label = "HC-CH2_ads", + molecule = +""" +1 Pt 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=[ + -3.761998800E+00, 4.463873830E-02, -5.865136870E-05, 4.048714140E-08, + -1.120403080E-11, -2.545452840E+03, 1.391918370E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.147737520E+01, -8.889811580E-03, 1.588277200E-05, -8.483602150E-09, + 1.521747930E-12, -6.167735370E+03, -6.194706680E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 63, + label = "HC-CH3_ads", + molecule = +""" +1 Pt 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=[ + -2.391951440E-01, 2.719653020E-02, -1.964795900E-05, 6.179256460E-09, + -1.846647830E-13, -5.605760840E+03, 2.672252250E-01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.327146290E+01, -1.196496780E-02, 2.134106240E-05, -1.138274200E-08, + 2.039152210E-12, -9.252940800E+03, -6.909606150E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 64, + label = "HCN_ads", + molecule = +""" +1 Pt 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=[ + 1.178891710E+00, 1.616396900E-02, -2.316379570E-05, 1.788946610E-08, + -5.510675250E-12, 1.102181430E+04, 1.945856020E-01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 6.543195090E+00, -3.515497520E-03, 6.263834440E-06, -3.328035220E-09, + 5.943591820E-13, 9.771402650E+03, -2.634881610E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 65, + label = "HCN-h_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,S} {3,D} +2 Pt u0 p0 c0 {1,S} {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=[ + 2.459012910E-02, 2.361209760E-02, -3.372158490E-05, 2.509590790E-08, + -7.463089170E-12, 3.557101540E+03, -1.502255220E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 7.529791770E+00, -3.890044330E-03, 6.995371940E-06, -3.767463920E-09, + 6.802660360E-13, 1.817823810E+03, -3.861740290E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 66, + label = "HCNH_ads", + molecule = +""" +1 Pt 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=[ + -1.356007840E-01, 2.098224740E-02, -2.215982660E-05, 1.265740390E-08, + -2.926162780E-12, 1.033631440E+02, 5.896116550E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 8.399838370E+00, -6.239002210E-03, 1.109274530E-05, -5.886085600E-09, + 1.050565380E-12, -2.065115050E+03, -3.728266340E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 67, + label = "HCNH-h_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,S} {3,D} +2 Pt u0 p0 c0 {1,S} {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=[ + -1.132399460E+00, 2.984842440E-02, -3.781457760E-05, 2.536169760E-08, + -6.863072610E-12, -3.167158400E+03, 3.301131430E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 9.378289670E+00, -6.300488330E-03, 1.122034070E-05, -5.964280120E-09, + 1.066210440E-12, -5.702726090E+03, -4.921301150E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 68, + label = "HCNH2_ads", + molecule = +""" +1 Pt 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=[ + -5.135490730E-01, 2.376096790E-02, -2.137545260E-05, 1.003752310E-08, + -1.735549200E-12, -7.292342490E+03, 7.328192300E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 1.015096690E+01, -8.744972720E-03, 1.546946520E-05, -8.147180780E-09, + 1.445661600E-12, -1.007559350E+04, -4.698992690E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 69, + label = "HCO_ads", + molecule = +""" +1 Pt 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=[ + 9.927701340E-01, 1.284824150E-02, -1.297070810E-05, 7.576700380E-09, + -1.938811960E-12, -3.368260580E+04, 1.211895310E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 6.492590290E+00, -4.185694750E-03, 7.538090580E-06, -4.074419300E-09, + 7.376251320E-13, -3.512423160E+04, -2.678538220E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 70, + label = "HCO-h_ads", + molecule = +""" +1 Pt u0 p0 c0 {2,S} {3,D} +2 Pt u0 p0 c0 {1,S} {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=[ + -7.632291900E-02, 2.348181040E-02, -3.175564410E-05, 2.223475610E-08, + -6.256505730E-12, -3.012025100E+04, -1.423512910E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 7.611722790E+00, -3.810521400E-03, 6.869397080E-06, -3.715857560E-09, + 6.733529070E-13, -3.193546280E+04, -3.963310010E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) + +entry( + index = 71, + label = "HCOH_ads", + molecule = +""" +1 Pt 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=[ + -4.360428400E-01, 2.005075040E-02, -1.770431820E-05, 7.498273420E-09, + -9.939896130E-13, -3.192012940E+04, 7.321894120E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[ + 8.396770470E+00, -6.556646770E-03, 1.170042670E-05, -6.246003570E-09, + 1.120126310E-12, -3.423757970E+04, -3.773509730E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), + ], + Tmin = (300.0, 'K'), + Tmax = (2000.0, 'K'), + ), +) From c810e627e98d337d55cfdc2ee5af4455a30dbeea Mon Sep 17 00:00:00 2001 From: kblondal <38664427+kblondal@users.noreply.github.com> Date: Wed, 19 Sep 2018 16:36:59 -0400 Subject: [PATCH 02/12] Delete Pt_surfaceThermo.py --- input/thermo/libraries/Pt_surfaceThermo.py | 1773 -------------------- 1 file changed, 1773 deletions(-) delete mode 100644 input/thermo/libraries/Pt_surfaceThermo.py diff --git a/input/thermo/libraries/Pt_surfaceThermo.py b/input/thermo/libraries/Pt_surfaceThermo.py deleted file mode 100644 index 1dc838d9cc..0000000000 --- a/input/thermo/libraries/Pt_surfaceThermo.py +++ /dev/null @@ -1,1773 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -entry( - index = 1, - label = "vacant", - molecule = -""" -1 Pt 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=(300.0,'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')), - ], - Tmin = (300.0, 'K'), - Tmax = (3000.0, 'K'), - ), -) - -entry( - index = 2, - label = "H_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[ - -1.967029880E+00, 1.679207140E-02, -2.503141390E-05, 1.804854550E-08, - -5.114915440E-12, -3.203148470E+03, 7.682112580E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 2.719678530E+00, -1.076956900E-03, 2.001923030E-06, -1.128655390E-09, - 2.112684300E-13, -4.237391580E+03, -1.527930800E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 3, - label = "H2_ads", - molecule = -""" -1 Pt u0 p0 c0 -2 H u0 p0 c0 {3,S} -3 H u0 p0 c0 {2,S} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[ - 3.789351110E+00, 1.101480210E-03, -2.313201000E-06, 2.119378260E-09, - -6.313500070E-13, -1.867003330E+03, -1.006164650E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 4.067002080E+00, -5.017806830E-04, 6.707394750E-07, -1.791712200E-10, - 8.868912370E-15, -1.891077100E+03, -1.126217240E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 4, - label = "H2O_ads", - molecule = -""" -1 Pt 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=[ - 2.537772660E+00, 9.453720100E-03, -1.413256640E-05, 1.167309450E-08, - -3.676576400E-12, -3.845514540E+04, -5.365485620E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 5.847894650E+00, -3.315268160E-03, 5.620187850E-06, -2.758648930E-09, - 4.612790670E-13, -3.918465990E+04, -2.156226990E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 5, - label = "OH_ads", - molecule = -""" -1 Pt 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=[ - 1.073485830E+00, 1.726522060E-02, -3.177122320E-05, 2.715365680E-08, - -8.694489570E-12, -2.529759270E+04, -5.656223370E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 5.018710210E+00, -1.354252630E-03, 2.276873010E-06, -1.094077420E-09, - 1.793972220E-13, -2.599528970E+04, -2.411600310E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 6, - label = "HO-OH_ads", - molecule = -""" -1 Pt u0 p0 c0 -2 O u0 p2 c0 {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=[ - 2.837241990E+00, 1.403751750E-02, -1.463804180E-05, 8.154749030E-09, - -1.742665040E-12, -3.666070150E+04, -5.583587160E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 8.638673050E+00, -4.649793400E-03, 8.110187690E-06, -4.178923370E-09, - 7.286577310E-13, -3.811206670E+04, -3.485186360E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 7, - label = "O2_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,S} {3,S} -2 Pt u0 p0 c0 {1,S} {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=[ - 7.443703460E-01, 2.110274680E-02, -3.612667540E-05, 2.910321110E-08, - -9.016898340E-12, -2.592456660E+04, -4.833568320E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 5.796391270E+00, -7.490423320E-04, 1.406801680E-06, -7.970925650E-10, - 1.496965290E-13, -2.692009500E+04, -2.897152270E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 8, - label = "OOH_ads", - molecule = -""" -1 Pt 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=[ - 2.354362490E+00, 1.561994550E-02, -2.440448920E-05, 1.899141380E-08, - -5.723999400E-12, -2.786958090E+04, -5.451454320E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 6.828621010E+00, -2.146900670E-03, 3.733793480E-06, -1.909236350E-09, - 3.309557410E-13, -2.882567240E+04, -2.720768780E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 9, - label = "O_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,D} -2 O u0 p2 c0 {1,D} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[ - 1.797223820E-01, 1.254531560E-02, -2.299245880E-05, 1.941871770E-08, - -6.224140990E-12, -2.291484860E+04, -2.224097280E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 2.920508970E+00, -2.704555870E-04, 5.156106320E-07, -2.939112120E-10, - 5.540304640E-14, -2.341152430E+04, -1.509405360E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 10, - label = "O-NH2_ads", - molecule = -""" -1 Pt 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} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[ - 1.444985870E+00, 1.600378770E-02, -1.546581830E-05, 8.193744020E-09, - -1.734019180E-12, -1.448774280E+04, -8.531535870E-01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 8.427278950E+00, -5.740936460E-03, 1.013806970E-05, -5.324270730E-09, - 9.425386670E-13, -1.628811100E+04, -3.630547990E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 11, - label = "O-CH3_ads", - molecule = -""" -1 Pt 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=[ - 1.966896120E+00, 9.933156690E-03, 6.039548340E-06, -1.314991490E-08, - 5.516156980E-12, -2.611317930E+04, -3.141256370E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.028360810E+01, -9.416926730E-03, 1.678746060E-05, -8.951656980E-09, - 1.603358220E-12, -2.860449180E+04, -4.703615990E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 12, - label = "NH3_ads", - molecule = -""" -1 Pt 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=[ - 1.314967740E+00, 1.469982890E-02, -1.306790710E-05, 6.993608690E-09, - -1.529210790E-12, -1.453057740E+04, -4.299925920E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 8.394599160E+00, -7.226399710E-03, 1.261697690E-05, -6.509524410E-09, - 1.135635490E-12, -1.636590850E+04, -4.028566780E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 13, - label = "NH2_ads", - molecule = -""" -1 Pt 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=[ - -1.890107590E+00, 2.862179970E-02, -4.345452370E-05, 3.341432850E-08, - -9.994997880E-12, -4.878935280E+03, 6.349976100E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 6.679688400E+00, -4.642677320E-03, 8.128720250E-06, -4.204365180E-09, - 7.351328870E-13, -6.752260130E+03, -3.551819040E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 14, - label = "NH_ads", - molecule = -""" -1 Pt 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=[ - -2.686630980E+00, 2.891974860E-02, -4.763985660E-05, 3.773680640E-08, - -1.148951770E-11, -1.395786670E+03, 9.810767350E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 4.827006990E+00, -2.463802090E-03, 4.353788540E-06, -2.278951850E-09, - 4.025081450E-13, -2.923329960E+03, -2.633929730E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 15, - label = "N_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,T} -2 N u0 p1 c0 {1,T} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[ - -8.621580740E-01, 1.653217230E-02, -2.951874530E-05, 2.447413870E-08, - -7.738948370E-12, 4.568728490E+03, 2.272637920E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 2.878127250E+00, -4.325471470E-04, 8.188684650E-07, -4.656415630E-10, - 8.765221080E-14, 3.867889910E+03, -1.541181530E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 16, - label = "H2N-OH_ads", - molecule = -""" -1 Pt 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=[ - 1.219300230E+00, 1.830792140E-02, -1.289817480E-05, 3.119694590E-09, - 5.171384150E-13, -2.100855500E+04, 5.247642460E-01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.024887730E+01, -7.981630470E-03, 1.402522700E-05, -7.314557790E-09, - 1.287963900E-12, -2.341342530E+04, -4.573611540E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 17, - label = "HN-O_ads", - molecule = -""" -1 Pt 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} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[ - 1.080958060E+00, 1.292192670E-02, -1.333745400E-05, 7.751586780E-09, - -1.926122460E-12, -1.383218460E+04, 6.085460490E-01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 6.476718510E+00, -3.957940290E-03, 7.093004740E-06, -3.806276690E-09, - 6.853887560E-13, -1.523100080E+04, -2.679966580E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 18, - label = "HN-OH_ads", - molecule = -""" -1 Pt 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=[ - -9.438345260E-02, 2.798013010E-02, -3.687170920E-05, 2.547971650E-08, - -7.027465420E-12, -1.753103530E+04, -1.144428380E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 9.447618320E+00, -5.668797680E-03, 1.002345690E-05, -5.269974200E-09, - 9.339851720E-13, -1.978516270E+04, -4.859736260E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 19, - label = "NO_ads", - molecule = -""" -1 Pt 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=[ - 1.912534520E+00, 1.197429480E-02, -1.741507400E-05, 1.310501300E-08, - -3.984403090E-12, -1.960944880E+04, -9.509206200E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 5.582005070E+00, -1.446986760E-03, 2.668412780E-06, -1.486679600E-09, - 2.756138510E-13, -2.046685430E+04, -2.767857920E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 20, - label = "NO-h_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,S} {3,D} -2 Pt u0 p0 c0 {1,S} {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=[ - 2.315668890E+00, 5.677595510E-03, -6.715038090E-06, 4.784832250E-09, - -1.503902040E-12, -1.725234080E+04, -4.646781770E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 4.550609120E+00, -1.475553230E-03, 2.701862050E-06, -1.492600900E-09, - 2.748394820E-13, -1.783606340E+04, -1.599271090E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 21, - label = "NOH_ads", - molecule = -""" -1 Pt 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=[ - 7.029683490E-01, 2.370249400E-02, -3.553301940E-05, 2.656233920E-08, - -7.776626560E-12, -1.652308840E+04, -4.533115280E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 7.645214550E+00, -2.917207410E-03, 5.163780850E-06, -2.715266750E-09, - 4.816343880E-13, -1.805333470E+04, -3.852251510E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 22, - label = "H2N-NH2_ads", - molecule = -""" -1 Pt 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} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[ - 7.109377300E-01, 1.858149570E-02, -5.982437370E-06, -4.760234540E-09, - 3.311219350E-12, -2.755797370E+03, 2.411624270E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.183677000E+01, -1.131777530E-02, 1.993389930E-05, -1.043422170E-08, - 1.842308550E-12, -5.858494110E+03, -5.524324320E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 23, - label = "HN-NH_ads", - molecule = -""" -1 Pt 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=[ - 4.624806040E-01, 2.374639300E-02, -2.791277020E-05, 1.764540480E-08, - -4.521952260E-12, 1.086899090E+04, -3.539451840E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 9.400984060E+00, -5.986533070E-03, 1.061363220E-05, -5.605442160E-09, - 9.969149140E-13, 8.663754620E+03, -4.844415590E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 24, - label = "NN_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,S} {3,S} -2 Pt u0 p0 c0 {1,S} {4,S} -3 N u0 p1 c0 {1,S} {4,D} -4 N u0 p1 c0 {2,S} {3,D} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[ - 4.139939170E+00, -9.927559100E-04, 1.767040330E-06, -1.578843420E-10, - -3.642067120E-13, -4.380795290E+03, -7.289846350E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 4.386605170E+00, -1.506923910E-03, 2.676405940E-06, -1.415318030E-09, - 2.513633790E-13, -4.482254750E+03, -8.669017440E+00], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 25, - label = "HN-NH2_ads", - molecule = -""" -1 Pt 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=[ - 1.471200560E-01, 2.683756430E-02, -2.812550560E-05, 1.595952190E-08, - -3.617411930E-12, 5.509297690E+03, -2.023136970E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.117882480E+01, -8.425909350E-03, 1.486608940E-05, -7.796527340E-09, - 1.378811320E-12, 2.718565830E+03, -5.779014990E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 26, - label = "N-NH_ads", - molecule = -""" -1 Pt 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=[ - 1.093239410E+00, 1.853336280E-02, -2.468376290E-05, 1.771916790E-08, - -5.170176790E-12, 1.007693290E+04, -5.676714430E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 7.475684980E+00, -3.838773590E-03, 6.871431070E-06, -3.677285720E-09, - 6.607737430E-13, 8.545080880E+03, -3.749613350E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 27, - label = "N-NH2_ads", - molecule = -""" -1 Pt 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=[ - 5.701297380E-01, 2.468155620E-02, -3.143570400E-05, 2.151896510E-08, - -5.940883200E-12, 5.195654020E+03, -4.186492000E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 9.375216130E+00, -5.750585450E-03, 1.015574400E-05, -5.329412770E-09, - 9.431018670E-13, 3.078119870E+03, -4.814499340E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 28, - label = "HN-NH-h_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,S} {3,S} -2 Pt u0 p0 c0 {1,S} {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=[ - 2.334954140E-01, 2.266105500E-02, -2.362244440E-05, 1.283897650E-08, - -2.733729910E-12, 9.550373880E+03, -2.294914280E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 9.359530680E+00, -6.295535350E-03, 1.118941990E-05, -5.935327740E-09, - 1.059265110E-12, 7.233656080E+03, -4.847482170E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 29, - label = "HN-N-h_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,S} {3,S} -2 Pt u0 p0 c0 {1,S} {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=[ - -9.333668050E-03, 2.284860100E-02, -3.139310050E-05, 2.251048610E-08, - -6.485274120E-12, 7.544688910E+03, -1.632532260E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 7.454489580E+00, -3.873082080E-03, 6.936969980E-06, -3.715192840E-09, - 6.681941440E-13, 5.790743110E+03, -3.868062300E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 30, - label = "HN-CH3_ads", - molecule = -""" -1 Pt 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=[ - 4.900390160E-01, 2.209325530E-02, -9.261491620E-06, -3.139279890E-09, - 2.925697880E-12, -5.593036760E+03, -2.833808710E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.307876640E+01, -1.203119460E-02, 2.139494100E-05, -1.136363310E-08, - 2.029340940E-12, -9.102990380E+03, -6.803188270E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 31, - label = "N-CH2_ads", - molecule = -""" -1 Pt 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} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[ - 7.251785550E-01, 2.128262430E-02, -2.340814270E-05, 1.470287460E-08, - -3.898541210E-12, 2.523923310E+03, -4.111146940E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 9.381583770E+00, -6.590227470E-03, 1.176829060E-05, -6.281809660E-09, - 1.126156350E-12, 3.196977850E+02, -4.788412020E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 32, - label = "N-CH3_ads", - molecule = -""" -1 Pt 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=[ - 4.575824640E-01, 2.082278460E-02, -1.316662000E-05, 2.487779750E-09, - 6.586814430E-13, -5.313736880E+03, -3.129385580E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.123346490E+01, -9.613921010E-03, 1.716616220E-05, -9.170601990E-09, - 1.645104190E-12, -8.264883000E+03, -5.865670810E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 33, - label = "ON-O_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,S} -2 N u0 p0 c1 {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=[ - 1.908949200E+00, 2.036846110E-02, -3.030122180E-05, 2.191995790E-08, - -6.250090720E-12, 9.003214300E+03, -2.726671970E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 7.636130060E+00, -1.383989810E-03, 2.571362700E-06, -1.448349250E-09, - 2.709019330E-13, 7.732608970E+03, -3.081328960E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 34, - label = "C_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,Q} -2 C u0 p0 c0 {1,Q} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[ - -1.734306970E+00, 1.898554710E-02, -3.235636610E-05, 2.592698900E-08, - -7.991024510E-12, 6.363859220E+03, 6.254450290E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 2.821925480E+00, -6.611677530E-04, 1.241794400E-06, -7.039894500E-10, - 1.322758700E-13, 5.464681900E+03, -1.552508610E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 35, - label = "C-C_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,S} {3,D} -2 Pt u0 p0 c0 {1,S} {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=[ - 2.222827940E-01, 1.969086000E-02, -3.076268160E-05, 2.359374390E-08, - -7.124384420E-12, 2.428422350E+04, -3.036351130E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 5.607597960E+00, -1.419218560E-03, 2.634098110E-06, -1.478306560E-09, - 2.756497440E-13, 2.310969350E+04, -2.931776010E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 36, - label = "C-CH2_ads", - molecule = -""" -1 Pt 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=[ - -2.047857060E+00, 3.381486540E-02, -4.457753000E-05, 3.083182790E-08, - -8.569006620E-12, -2.280275200E+03, 6.644690480E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 9.428317660E+00, -6.481254180E-03, 1.158799710E-05, -6.194951640E-09, - 1.112190750E-12, -5.009777060E+03, -5.049459950E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 37, - label = "C-CH3_ads", - molecule = -""" -1 Pt 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=[ - 1.576031040E-01, 2.342934130E-02, -1.866836610E-05, 7.292343700E-09, - -8.790086710E-13, -1.125115070E+04, -1.735822780E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.130503360E+01, -9.406229300E-03, 1.679356780E-05, -8.969014990E-09, - 1.608556210E-12, -1.423361380E+04, -5.883637900E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 38, - label = "CH_ads", - molecule = -""" -1 Pt 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=[ - -3.009507790E+00, 3.021933410E-02, -4.995462940E-05, 3.994784640E-08, - -1.230215580E-11, -3.133538590E+03, 1.123144640E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 4.884827150E+00, -2.708470840E-03, 4.846491090E-06, -2.585140890E-09, - 4.631810530E-13, -4.750831740E+03, -2.678711450E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 39, - label = "CH-CH_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,S} {3,D} -2 Pt u0 p0 c0 {1,S} {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=[ - -1.688980570E+00, 3.528312630E-02, -4.975784930E-05, 3.621761990E-08, - -1.045886290E-11, 2.158866520E+02, 6.752389050E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 9.571818320E+00, -5.980766930E-03, 1.067377820E-05, -5.688381210E-09, - 1.018604960E-12, -2.375834770E+03, -4.888707440E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 40, - label = "CH-CH-vdw_ads", - molecule = -""" -1 Pt 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} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[ - 1.111802820E+00, 2.490616590E-02, -3.964044010E-05, 3.239148690E-08, - -1.019758240E-11, 2.121358700E+04, 4.054766510E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 8.553285930E+00, -4.891489680E-03, 8.553175480E-06, -4.413048920E-09, - 7.695103000E-13, 1.961410850E+04, -3.212192450E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 41, - label = "CH2_ads", - molecule = -""" -1 Pt 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=[ - -2.266023670E+00, 2.925177650E-02, -4.327287970E-05, 3.306557230E-08, - -9.932426410E-12, -2.236194450E+02, 8.227512880E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 6.825726350E+00, -5.171925050E-03, 9.195519380E-06, -4.871014860E-09, - 8.677130910E-13, -2.268866210E+03, -3.644107520E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 42, - label = "CH2-CH2_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,S} {3,S} -2 Pt u0 p0 c0 {1,S} {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=[ - -2.397376040E+00, 3.731943530E-02, -3.731407020E-05, 1.984351090E-08, - -4.158833000E-12, -8.089853170E+03, 9.523838100E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.325998030E+01, -1.178742920E-02, 2.100171070E-05, -1.118234380E-08, - 2.000748970E-12, -1.210782360E+04, -6.988231750E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 43, - label = "CH3_ads", - molecule = -""" -1 Pt 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=[ - 5.800998770E-01, 1.663999770E-02, -1.391648700E-05, 6.706315820E-09, - -1.310788280E-12, -6.309266590E+03, -7.571483820E-01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 8.678705730E+00, -7.842393860E-03, 1.389561760E-05, -7.336006350E-09, - 1.303215040E-12, -8.449598310E+03, -4.209672320E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 44, - label = "CH3-CH3_ads", - molecule = -""" -1 Pt 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} -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=[ - 3.199748510E+00, 7.938417190E-03, 2.694131640E-05, -3.534537030E-08, - 1.322078210E-11, -1.457835120E+04, -1.679527050E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.591696090E+01, -1.756168600E-02, 3.122554630E-05, -1.658749690E-08, - 2.961569650E-12, -1.861121440E+04, -6.985675090E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 45, - label = "CH4_ads", - molecule = -""" -1 Pt 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=[ - 5.262470020E+00, -7.427034130E-03, 3.364723360E-05, -3.294011500E-08, - 1.102592580E-11, -1.160383200E+04, -1.009205410E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 9.549811810E+00, -1.037194280E-02, 1.831835610E-05, -9.633330270E-09, - 1.705585500E-12, -1.327172180E+04, -3.453745770E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 46, - label = "CN_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,S} {3,D} -2 Pt u0 p0 c0 {1,S} {4,S} -3 C u0 p0 c0 {1,D} {4,D} -4 N u0 p1 c0 {2,S} {3,D} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[ - 4.117599990E+00, 2.619254580E-03, -2.385972420E-06, 1.993708990E-09, - -8.124100350E-13, 7.239716470E+03, -1.736311380E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 5.524181070E+00, -1.468837310E-03, 2.673570050E-06, -1.464548470E-09, - 2.678157720E-13, 6.839186390E+03, -2.463841500E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 47, - label = "CNH_ads", - molecule = -""" -1 Pt 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=[ - 2.594969490E+00, 1.650891770E-02, -2.539744080E-05, 2.024680050E-08, - -6.321037440E-12, -2.382888560E+03, -1.158838360E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 7.619047260E+00, -2.921867970E-03, 5.154785750E-06, -2.695250540E-09, - 4.754949230E-13, -3.499442720E+03, -3.619059370E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 48, - label = "CNH2_ads", - molecule = -""" -1 Pt 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} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[ - 1.530875380E+00, 2.162308060E-02, -2.713296490E-05, 1.849380210E-08, - -5.093057920E-12, -1.036861660E+04, -8.384684160E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 9.404684800E+00, -5.413275340E-03, 9.516934000E-06, -4.959469070E-09, - 8.728609050E-13, -1.227074700E+04, -4.773734890E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 49, - label = "CO-f_ads", - molecule = -""" -1 Pt 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=[ - 2.701122720E+00, 8.766501660E-03, -1.295124180E-05, 1.041945940E-08, - -3.397003160E-12, -4.064376250E+04, -1.287305120E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 5.528212260E+00, -1.526317370E-03, 2.797923910E-06, -1.545503510E-09, - 2.845235910E-13, -4.131922900E+04, -2.691571840E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 50, - label = "COH_ads", - molecule = -""" -1 Pt 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=[ - 8.634377440E-01, 2.148060540E-02, -3.000095250E-05, 2.117290110E-08, - -5.909234910E-12, -3.669519900E+04, -5.107497320E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 7.594790560E+00, -3.068473820E-03, 5.435926470E-06, -2.864635600E-09, - 5.091492240E-13, -3.823859790E+04, -3.836747930E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 51, - label = "H2C-CH_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,S} {3,S} -2 Pt u0 p0 c0 {1,S} {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=[ - -3.717415240E+00, 4.456392320E-02, -5.866221190E-05, 4.058802560E-08, - -1.125848030E-11, -2.986009480E+03, 1.370561240E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.148266010E+01, -8.876450790E-03, 1.585906870E-05, -8.470882520E-09, - 1.519445910E-12, -6.597182870E+03, -6.195456650E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 52, - label = "H2C-CH3_ads", - molecule = -""" -1 Pt 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=[ - -3.107042530E-01, 2.316700050E-02, -5.713979370E-06, -7.481218870E-09, - 4.466479270E-12, -1.029405160E+04, 6.880783850E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.409152890E+01, -1.476228650E-02, 2.628613620E-05, -1.398947660E-08, - 2.501675250E-12, -1.437832120E+04, -6.801646900E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 53, - label = "H2C-NH_ads", - molecule = -""" -1 Pt 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=[ - -3.225764610E-01, 2.088075190E-02, -1.296916540E-05, 1.296828000E-09, - 1.405944810E-12, 3.665139400E+03, 6.825006960E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.027049470E+01, -9.061706980E-03, 1.610744870E-05, -8.551186370E-09, - 1.526732760E-12, 7.889389920E+02, -4.769270980E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 54, - label = "H2C-NH2_ads", - molecule = -""" -1 Pt 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=[ - -4.505110660E-01, 2.595035850E-02, -2.005819370E-05, 7.122848120E-09, - -4.601839740E-13, -9.978755620E+03, 7.092621040E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.207763590E+01, -1.109003320E-02, 1.958896350E-05, -1.029604420E-08, - 1.823795900E-12, -1.330449870E+04, -5.699663650E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 55, - label = "H2C-O_ads", - molecule = -""" -1 Pt 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=[ - -7.308579970E-01, 2.294062590E-02, -2.431842600E-05, 1.392981890E-08, - -3.269162720E-12, -2.642065330E+04, 7.872241010E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 8.531231470E+00, -6.493436800E-03, 1.163379150E-05, -6.243796770E-09, - 1.124208670E-12, -2.878505430E+04, -3.902385670E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 56, - label = "H2C-OH_ads", - molecule = -""" -1 Pt 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=[ - -2.459939070E-01, 2.289047240E-02, -1.870793910E-05, 6.934422500E-09, - -5.294722990E-13, -3.501905430E+04, 6.342284080E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.032046890E+01, -8.548569300E-03, 1.514850330E-05, -8.002387830E-09, - 1.423474530E-12, -3.780786390E+04, -4.764673480E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 57, - label = "H2CN-h_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,S} {3,S} -2 Pt u0 p0 c0 {1,S} {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=[ - -8.027196090E-01, 2.772321130E-02, -3.318227800E-05, 2.125961760E-08, - -5.542573340E-12, 2.082287050E+03, 1.564258850E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 9.433404420E+00, -6.492223650E-03, 1.160241250E-05, -6.201496760E-09, - 1.113161470E-12, -4.402180300E+02, -4.983152020E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 58, - label = "H2CNH-h_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,S} {3,S} -2 Pt u0 p0 c0 {1,S} {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=[ - -3.223188660E+00, 4.083795160E-02, -5.082181840E-05, 3.338936560E-08, - -8.818806800E-12, -2.399461220E+03, 1.163075000E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.133478410E+01, -8.906917800E-03, 1.586267500E-05, -8.435108140E-09, - 1.508070290E-12, -5.922420680E+03, -6.116976830E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 59, - label = "H3C-NH2_ads", - molecule = -""" -1 Pt 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=[ - 7.905759400E-01, 1.658523240E-02, 6.481844370E-06, -1.792981560E-08, - 7.876740930E-12, -1.510000630E+04, 2.425874390E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.377296490E+01, -1.467982200E-02, 2.600997950E-05, -1.374255770E-08, - 2.444013230E-12, -1.891951550E+04, -6.578987570E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 60, - label = "H3C-OH_ads", - molecule = -""" -1 Pt 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} -""", - thermo = NASA( - polynomials = [ - NASAPolynomial(coeffs=[ - 2.705067260E+00, 1.009135940E-02, 1.002606800E-05, -1.809096030E-08, - 7.445396730E-12, -3.665965680E+04, -4.481359600E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.215394940E+01, -1.131734600E-02, 2.003420860E-05, -1.057240900E-08, - 1.878528130E-12, -3.950649720E+04, -5.446175640E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 61, - label = "HC-C_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,S} {3,S} -2 Pt u0 p0 c0 {1,S} {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=[ - 5.411705530E-02, 2.527009210E-02, -3.758039330E-05, 2.829108830E-08, - -8.395763250E-12, 1.424965930E+04, -1.637663870E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 7.622943620E+00, -3.433215320E-03, 6.147708550E-06, -3.289316720E-09, - 5.910207600E-13, 1.255419690E+04, -3.880190340E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 62, - label = "HC-CH2_ads", - molecule = -""" -1 Pt 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=[ - -3.761998800E+00, 4.463873830E-02, -5.865136870E-05, 4.048714140E-08, - -1.120403080E-11, -2.545452840E+03, 1.391918370E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.147737520E+01, -8.889811580E-03, 1.588277200E-05, -8.483602150E-09, - 1.521747930E-12, -6.167735370E+03, -6.194706680E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 63, - label = "HC-CH3_ads", - molecule = -""" -1 Pt 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=[ - -2.391951440E-01, 2.719653020E-02, -1.964795900E-05, 6.179256460E-09, - -1.846647830E-13, -5.605760840E+03, 2.672252250E-01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.327146290E+01, -1.196496780E-02, 2.134106240E-05, -1.138274200E-08, - 2.039152210E-12, -9.252940800E+03, -6.909606150E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 64, - label = "HCN_ads", - molecule = -""" -1 Pt 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=[ - 1.178891710E+00, 1.616396900E-02, -2.316379570E-05, 1.788946610E-08, - -5.510675250E-12, 1.102181430E+04, 1.945856020E-01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 6.543195090E+00, -3.515497520E-03, 6.263834440E-06, -3.328035220E-09, - 5.943591820E-13, 9.771402650E+03, -2.634881610E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 65, - label = "HCN-h_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,S} {3,D} -2 Pt u0 p0 c0 {1,S} {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=[ - 2.459012910E-02, 2.361209760E-02, -3.372158490E-05, 2.509590790E-08, - -7.463089170E-12, 3.557101540E+03, -1.502255220E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 7.529791770E+00, -3.890044330E-03, 6.995371940E-06, -3.767463920E-09, - 6.802660360E-13, 1.817823810E+03, -3.861740290E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 66, - label = "HCNH_ads", - molecule = -""" -1 Pt 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=[ - -1.356007840E-01, 2.098224740E-02, -2.215982660E-05, 1.265740390E-08, - -2.926162780E-12, 1.033631440E+02, 5.896116550E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 8.399838370E+00, -6.239002210E-03, 1.109274530E-05, -5.886085600E-09, - 1.050565380E-12, -2.065115050E+03, -3.728266340E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 67, - label = "HCNH-h_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,S} {3,D} -2 Pt u0 p0 c0 {1,S} {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=[ - -1.132399460E+00, 2.984842440E-02, -3.781457760E-05, 2.536169760E-08, - -6.863072610E-12, -3.167158400E+03, 3.301131430E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 9.378289670E+00, -6.300488330E-03, 1.122034070E-05, -5.964280120E-09, - 1.066210440E-12, -5.702726090E+03, -4.921301150E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 68, - label = "HCNH2_ads", - molecule = -""" -1 Pt 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=[ - -5.135490730E-01, 2.376096790E-02, -2.137545260E-05, 1.003752310E-08, - -1.735549200E-12, -7.292342490E+03, 7.328192300E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 1.015096690E+01, -8.744972720E-03, 1.546946520E-05, -8.147180780E-09, - 1.445661600E-12, -1.007559350E+04, -4.698992690E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 69, - label = "HCO_ads", - molecule = -""" -1 Pt 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=[ - 9.927701340E-01, 1.284824150E-02, -1.297070810E-05, 7.576700380E-09, - -1.938811960E-12, -3.368260580E+04, 1.211895310E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 6.492590290E+00, -4.185694750E-03, 7.538090580E-06, -4.074419300E-09, - 7.376251320E-13, -3.512423160E+04, -2.678538220E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 70, - label = "HCO-h_ads", - molecule = -""" -1 Pt u0 p0 c0 {2,S} {3,D} -2 Pt u0 p0 c0 {1,S} {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=[ - -7.632291900E-02, 2.348181040E-02, -3.175564410E-05, 2.223475610E-08, - -6.256505730E-12, -3.012025100E+04, -1.423512910E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 7.611722790E+00, -3.810521400E-03, 6.869397080E-06, -3.715857560E-09, - 6.733529070E-13, -3.193546280E+04, -3.963310010E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) - -entry( - index = 71, - label = "HCOH_ads", - molecule = -""" -1 Pt 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=[ - -4.360428400E-01, 2.005075040E-02, -1.770431820E-05, 7.498273420E-09, - -9.939896130E-13, -3.192012940E+04, 7.321894120E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[ - 8.396770470E+00, -6.556646770E-03, 1.170042670E-05, -6.246003570E-09, - 1.120126310E-12, -3.423757970E+04, -3.773509730E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), - ], - Tmin = (300.0, 'K'), - Tmax = (2000.0, 'K'), - ), -) From 5e67e216c3c3783de7938158796b926dc718f876 Mon Sep 17 00:00:00 2001 From: kblondal <38664427+kblondal@users.noreply.github.com> Date: Wed, 19 Sep 2018 16:58:08 -0400 Subject: [PATCH 03/12] Update adsorptionPt.py Add hyphens to tree for single bonds --- input/thermo/groups/adsorptionPt.py | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/input/thermo/groups/adsorptionPt.py b/input/thermo/groups/adsorptionPt.py index f98759b69f..154efe9d7f 100755 --- a/input/thermo/groups/adsorptionPt.py +++ b/input/thermo/groups/adsorptionPt.py @@ -1808,9 +1808,9 @@ L5: C=*RNR2 L5: C=*ROR L4: C*R3 - L5: C*R2CR3 - L5: C*R2NR2 - L5: C*R2OR + L5: C-*R2CR3 + L5: C-*R2NR2 + L5: C-*R2OR L3: N* L4: N#*R L4: N=*R @@ -1818,15 +1818,15 @@ L5: N=*NR2 L5: N=*OR L4: N*R2 - L5: N*RCR3 - L5: N*RNR2 - L5: N*ROR + L5: N-*RCR3 + L5: N-*RNR2 + L5: N-*ROR L3: O* L4: O=* L4: O*R - L5: O*CR3 - L5: O*NR2 - L5: O*OR + L5: O-*CR3 + L5: O-*NR2 + L5: O-*OR L2: R*vdW L3: (CR4)* L4: (CR3CR3)* From d8b606020123f4c2762805e2b6c8be4364761bae Mon Sep 17 00:00:00 2001 From: kblondal <38664427+kblondal@users.noreply.github.com> Date: Mon, 24 Sep 2018 17:18:51 -0400 Subject: [PATCH 04/12] Update adsorptionPt.py --- input/thermo/groups/adsorptionPt.py | 34 ++++++++++++++--------------- 1 file changed, 17 insertions(+), 17 deletions(-) diff --git a/input/thermo/groups/adsorptionPt.py b/input/thermo/groups/adsorptionPt.py index 154efe9d7f..50f3b89c22 100755 --- a/input/thermo/groups/adsorptionPt.py +++ b/input/thermo/groups/adsorptionPt.py @@ -87,7 +87,7 @@ Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), Cpdata=([0.88, 1.49, 1.82, 2.02, 2.22, 2.33, 2.43], 'cal/(mol*K)'), H298=(-4.85, 'kcal/mol'), - S298=(-23.9, 'cal/(mol*K)'), + S298=(-22.53, 'cal/(mol*K)'), ), shortDesc=u"""Came from H2O vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. @@ -139,7 +139,7 @@ Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), Cpdata=([1.85, 2.13, 2.27, 2.35, 2.45, 2.51, 2.57], 'cal/(mol*K)'), H298=(-6.72, 'kcal/mol'), - S298=(-27.69, 'cal/(mol*K)'), + S298=(-26.31, 'cal/(mol*K)'), ), shortDesc=u"""Came from HO-OH vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. @@ -164,7 +164,7 @@ Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), Cpdata=([2.43, 3.46, 3.9, 4.05, 4.07, 4.0, 3.85], 'cal/(mol*K)'), H298=(-8.59, 'kcal/mol'), - S298=(-38.3, 'cal/(mol*K)'), + S298=(-40.49, 'cal/(mol*K)'), ), shortDesc=u"""Came from O2 bidentate, twice single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. @@ -297,7 +297,7 @@ Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), Cpdata=([1.23, 2.36, 3.08, 3.56, 4.11, 4.4, 4.69], 'cal/(mol*K)'), H298=(-16.11, 'kcal/mol'), - S298=(-34.18, 'cal/(mol*K)'), + S298=(-32.0, 'cal/(mol*K)'), ), shortDesc=u"""Came from NH3 vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. @@ -322,7 +322,7 @@ Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), Cpdata=([-1.05, 0.88, 2.07, 2.81, 3.6, 3.99, 4.4], 'cal/(mol*K)'), H298=(-48.33, 'kcal/mol'), - S298=(-49.25, 'cal/(mol*K)'), + S298=(-47.88, 'cal/(mol*K)'), ), shortDesc=u"""Came from NH2 single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. @@ -346,7 +346,7 @@ Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), Cpdata=([-2.14, -0.29, 0.86, 1.58, 2.37, 2.76, 3.18], 'cal/(mol*K)'), H298=(-80.92, 'kcal/mol'), - S298=(-38.53, 'cal/(mol*K)'), + S298=(-40.72, 'cal/(mol*K)'), ), shortDesc=u"""Came from NH double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. @@ -520,7 +520,7 @@ Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), Cpdata=([2.65, 3.78, 4.29, 4.49, 4.55, 4.5, 4.48], 'cal/(mol*K)'), H298=(-75.72, 'kcal/mol'), - S298=(-42.52, 'cal/(mol*K)'), + S298=(-44.7, 'cal/(mol*K)'), ), shortDesc=u"""Came from NOH double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. @@ -550,7 +550,7 @@ Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), Cpdata=([0.13, 0.74, 1.16, 1.46, 1.84, 2.06, 2.3], 'cal/(mol*K)'), H298=(-23.19, 'kcal/mol'), - S298=(-33.33, 'cal/(mol*K)'), + S298=(-31.95, 'cal/(mol*K)'), ), shortDesc=u"""Came from H2N-NH2 vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. @@ -576,7 +576,7 @@ Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), Cpdata=([3.21, 4.62, 5.24, 5.46, 5.43, 5.28, 5.02], 'cal/(mol*K)'), H298=(-20.58, 'kcal/mol'), - S298=(-43.44, 'cal/(mol*K)'), + S298=(-42.07, 'cal/(mol*K)'), ), shortDesc=u"""Came from HN-NH vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. @@ -793,7 +793,7 @@ Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), Cpdata=([1.12, 1.89, 2.43, 2.81, 3.29, 3.59, 4.07], 'cal/(mol*K)'), H298=(-71.1, 'kcal/mol'), - S298=(-44.99, 'cal/(mol*K)'), + S298=(-47.17, 'cal/(mol*K)'), ), shortDesc=u"""Came from N-CH3 double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. @@ -868,7 +868,7 @@ Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), Cpdata=([0.98, 2.17, 2.79, 3.13, 3.44, 3.55, 3.63], 'cal/(mol*K)'), H298=(-137.31, 'kcal/mol'), - S298=(-39.81, 'cal/(mol*K)'), + S298=(-41.99, 'cal/(mol*K)'), ), shortDesc=u"""Came from C-C bidentate, twice double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. @@ -978,7 +978,7 @@ Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), Cpdata=([0.05, 1.59, 2.7, 3.47, 4.37, 4.8, 5.11], 'cal/(mol*K)'), H298=(-47.33, 'kcal/mol'), - S298=(-32.73, 'cal/(mol*K)'), + S298=(-31.36, 'cal/(mol*K)'), ), shortDesc=u"""Came from CH-CH bidentate, twice double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. @@ -1003,7 +1003,7 @@ Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), Cpdata=([-1.54, 0.48, 1.74, 2.53, 3.38, 3.8, 4.29], 'cal/(mol*K)'), H298=(-85.5, 'kcal/mol'), - S298=(-41.89, 'cal/(mol*K)'), + S298=(-42.7, 'cal/(mol*K)'), ), shortDesc=u"""Came from CH2 double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. @@ -1032,7 +1032,7 @@ Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), Cpdata=([1.94, 3.35, 4.13, 4.56, 4.94, 5.08, 5.11], 'cal/(mol*K)'), H298=(-22.63, 'kcal/mol'), - S298=(-44.21, 'cal/(mol*K)'), + S298=(-41.46, 'cal/(mol*K)'), ), shortDesc=u"""Came from CH2-CH2 bidentate, twice single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. @@ -1058,7 +1058,7 @@ Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), Cpdata=([-0.56, 0.74, 1.74, 2.48, 3.45, 4.0, 4.58], 'cal/(mol*K)'), H298=(-41.63, 'kcal/mol'), - S298=(-36.29, 'cal/(mol*K)'), + S298=(-32.73, 'cal/(mol*K)'), ), shortDesc=u"""Came from CH3 single-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. @@ -1088,7 +1088,7 @@ Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), Cpdata=([2.46, 2.5, 2.52, 2.53, 2.53, 2.53, 2.51], 'cal/(mol*K)'), H298=(-4.64, 'kcal/mol'), - S298=(-18.67, 'cal/(mol*K)'), + S298=(-15.11, 'cal/(mol*K)'), ), shortDesc=u"""Came from CH3-CH3 vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. @@ -1115,7 +1115,7 @@ Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), Cpdata=([2.42, 2.45, 2.46, 2.47, 2.48, 2.48, 2.47], 'cal/(mol*K)'), H298=(-2.4, 'kcal/mol'), - S298=(-11.86, 'cal/(mol*K)'), + S298=(-6.92, 'cal/(mol*K)'), ), shortDesc=u"""Came from CH4 vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. From da8ed85c1c3474b8fcee643932ef7a1c066d780e Mon Sep 17 00:00:00 2001 From: kblondal Date: Wed, 26 Sep 2018 16:29:36 -0400 Subject: [PATCH 05/12] Made labels match the tree. --- input/thermo/groups/adsorptionPt.py | 140 ++++++++++++++-------------- 1 file changed, 70 insertions(+), 70 deletions(-) diff --git a/input/thermo/groups/adsorptionPt.py b/input/thermo/groups/adsorptionPt.py index 50f3b89c22..a6699498f1 100755 --- a/input/thermo/groups/adsorptionPt.py +++ b/input/thermo/groups/adsorptionPt.py @@ -51,7 +51,7 @@ entry( index = 2, - label = "R2", + label = "(R2)*", group = """ 1 X u0 p0 c0 @@ -75,7 +75,7 @@ entry( index = 3, - label = "R2O", + label = "(OR2)*", group = """ 1 X u0 p0 c0 @@ -100,7 +100,7 @@ entry( index = 4, - label = "OR", + label = "O*R", group = """ 1 X u0 p0 c0 {2,S} @@ -126,7 +126,7 @@ entry( index = 5, - label = "RO-OR", + label = "(OROR)*", group = """ 1 X u0 p0 c0 @@ -152,7 +152,7 @@ entry( index = 6, - label = "O2", + label = "O-*O-*", group = """ 1 X u0 p0 c0 {2,S} {3,S} @@ -177,7 +177,7 @@ entry( index = 7, - label = "OOR", + label = "O-*OR", group = """ 1 X u0 p0 c0 {2,S} @@ -204,7 +204,7 @@ entry( index = 8, - label = "O", + label = "O=*", group = """ 1 X u0 p0 c0 {2,D} @@ -227,7 +227,7 @@ entry( index = 9, - label = "O-NR2", + label = "O-*NR2", group = """ 1 X u0 p0 c0 {3,S} @@ -255,7 +255,7 @@ entry( index = 10, - label = "O-CR3", + label = "O-*CR3", group = """ 1 X u0 p0 c0 {3,S} @@ -284,7 +284,7 @@ entry( index = 11, - label = "NR3", + label = "(NR3)*", group = """ 1 X u0 p0 c0 @@ -310,7 +310,7 @@ entry( index = 12, - label = "NR2", + label = "N-*R2", group = """ 1 X u0 p0 c0 {2,S} @@ -335,7 +335,7 @@ entry( index = 13, - label = "NR", + label = "N=*R", group = """ 1 X u0 p0 c0 {2,D} @@ -356,7 +356,7 @@ entry( index = 14, - label = "N", + label = "N#*", group = """ 1 X u0 p0 c0 {2,T} @@ -379,7 +379,7 @@ entry( index = 15, - label = "R2N-OR", + label = "(NR2OR)*", group = """ 1 X u0 p0 c0 @@ -406,7 +406,7 @@ entry( index = 16, - label = "RN-O", + label = "(NRO)*", group = """ 1 X u0 p0 c0 @@ -431,7 +431,7 @@ entry( index = 17, - label = "RN-OR", + label = "N-*ROR", group = """ 1 X u0 p0 c0 {2,S} @@ -457,7 +457,7 @@ entry( index = 18, - label = "NO", + label = "N-*O", group = """ 1 X u0 p0 c0 {2,S} @@ -483,7 +483,7 @@ entry( index = 19, - label = "NO-h", + label = "N=*O-*", group = """ 1 X u0 p0 c0 {2,S} {3,D} @@ -508,7 +508,7 @@ entry( index = 20, - label = "NOR", + label = "N=*OR", group = """ 1 X u0 p0 c0 {2,D} @@ -535,7 +535,7 @@ entry( index = 21, - label = "R2N-NR2", + label = "(NR2NR2)*", group = """ 1 X u0 p0 c0 @@ -563,7 +563,7 @@ entry( index = 22, - label = "RN-NR", + label = "(NRNR)*", group = """ 1 X u0 p0 c0 @@ -589,7 +589,7 @@ entry( index = 23, - label = "NN", + label = "N-*N-*", group = """ 1 X u0 p0 c0 {2,S} {3,S} @@ -614,7 +614,7 @@ entry( index = 24, - label = "RN-NR2", + label = "N-*RNR2", group = """ 1 X u0 p0 c0 {2,S} @@ -641,7 +641,7 @@ entry( index = 25, - label = "N-NR", + label = "N-*NR", group = """ 1 X u0 p0 c0 {2,S} @@ -668,7 +668,7 @@ entry( index = 26, - label = "N-NR2", + label = "N=*NR2", group = """ 1 X u0 p0 c0 {2,D} @@ -696,7 +696,7 @@ entry( index = 27, - label = "RN-NR-h", + label = "N-*RN-*R", group = """ 1 X u0 p0 c0 {2,S} {3,S} @@ -723,7 +723,7 @@ entry( index = 28, - label = "RN-CR3", + label = "N-*RCR3", group = """ 1 X u0 p0 c0 {3,S} @@ -751,7 +751,7 @@ entry( index = 29, - label = "N-CR2", + label = "N-*CR2", group = """ 1 X u0 p0 c0 {3,S} @@ -779,7 +779,7 @@ entry( index = 30, - label = "N-CR3", + label = "N=*CR3", group = """ 1 X u0 p0 c0 {3,D} @@ -808,7 +808,7 @@ entry( index = 31, - label = "ON-O", + label = "N-*O2", group = """ 1 X u0 p0 c0 {2,S} @@ -833,7 +833,7 @@ entry( index = 32, - label = "C", + label = "Cq*", group = """ 1 X u0 p0 c0 {2,Q} @@ -856,7 +856,7 @@ entry( index = 33, - label = "C-C", + label = "C-*C-*", group = """ 1 X u0 p0 c0 {2,S} {3,D} @@ -881,7 +881,7 @@ entry( index = 34, - label = "C-CR2", + label = "C=*CR2", group = """ 1 X u0 p0 c0 {2,D} @@ -909,7 +909,7 @@ entry( index = 35, - label = "C-CR3", + label = "C#*CR3", group = """ 1 X u0 p0 c0 {3,T} @@ -938,7 +938,7 @@ entry( index = 36, - label = "CR", + label = "C#*R", group = """ 1 X u0 p0 c0 {2,T} @@ -964,7 +964,7 @@ entry( index = 37, - label = "CR-CR", + label = "C=*RC=*R", group = """ 1 X u0 p0 c0 {2,S} {3,D} @@ -983,7 +983,7 @@ shortDesc=u"""Came from CH-CH bidentate, twice double-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - R-C--C-H + R-C--C-R || || *********** """ @@ -991,7 +991,7 @@ entry( index = 38, - label = "CR2", + label = "C=*R2", group = """ 1 X u0 p0 c0 {2,D} @@ -1016,7 +1016,7 @@ entry( index = 39, - label = "CR2-CR2", + label = "C-*R2C-*R2", group = """ 1 X u0 p0 c0 {2,S} {3,S} @@ -1045,7 +1045,7 @@ entry( index = 40, - label = "CR3", + label = "C-*R3", group = """ 1 X u0 p0 c0 {2,S} @@ -1071,7 +1071,7 @@ entry( index = 41, - label = "CR3-CR3", + label = "(CR3CR3)*", group = """ 1 X u0 p0 c0 @@ -1101,7 +1101,7 @@ entry( index = 42, - label = "CR4", + label = "(CR4)*", group = """ 1 X u0 p0 c0 @@ -1128,7 +1128,7 @@ entry( index = 43, - label = "CN", + label = "C=*N-*", group = """ 1 X u0 p0 c0 {2,S} {3,D} @@ -1153,7 +1153,7 @@ entry( index = 44, - label = "CNR", + label = "C=*NR", group = """ 1 X u0 p0 c0 {2,D} @@ -1180,7 +1180,7 @@ entry( index = 45, - label = "CNR2", + label = "C#*NR2", group = """ 1 X u0 p0 c0 {2,T} @@ -1208,7 +1208,7 @@ entry( index = 46, - label = "CO-f", + label = "C=*O", group = """ 1 X u0 p0 c0 {2,D} @@ -1234,7 +1234,7 @@ entry( index = 47, - label = "COR", + label = "C#*OR", group = """ 1 X u0 p0 c0 {2,T} @@ -1261,7 +1261,7 @@ entry( index = 48, - label = "R2C-CR", + label = "C-*R2C=*R", group = """ 1 X u0 p0 c0 {2,S} {3,S} @@ -1289,7 +1289,7 @@ entry( index = 49, - label = "R2C-CR3", + label = "C-*R2CR3", group = """ 1 X u0 p0 c0 {2,S} @@ -1320,7 +1320,7 @@ entry( index = 50, - label = "R2C-NR", + label = "(CR2NR)*", group = """ 1 X u0 p0 c0 @@ -1347,7 +1347,7 @@ entry( index = 51, - label = "R2C-NR2", + label = "C-*R2NR2", group = """ 1 X u0 p0 c0 {2,S} @@ -1377,7 +1377,7 @@ entry( index = 52, - label = "R2C-O", + label = "(CR2O)*", group = """ 1 X u0 p0 c0 @@ -1403,7 +1403,7 @@ entry( index = 53, - label = "R2C-OR", + label = "C-*R2OR", group = """ 1 X u0 p0 c0 {2,S} @@ -1432,7 +1432,7 @@ entry( index = 54, - label = "R3C-NR2", + label = "(CR3NR2)*", group = """ 1 X u0 p0 c0 @@ -1461,7 +1461,7 @@ entry( index = 55, - label = "R3C-OR", + label = "(CR3OR)*", group = """ 1 X u0 p0 c0 @@ -1489,7 +1489,7 @@ entry( index = 56, - label = "RC-C", + label = "C-*RC=*", group = """ 1 X u0 p0 c0 {2,S} {3,S} @@ -1515,7 +1515,7 @@ entry( index = 57, - label = "RC-CR2", + label = "C-*RCR2", group = """ 1 X u0 p0 c0 {2,S} @@ -1544,7 +1544,7 @@ entry( index = 58, - label = "RC-CR3", + label = "C=*RCR3", group = """ 1 X u0 p0 c0 {3,D} @@ -1574,7 +1574,7 @@ entry( index = 59, - label = "RCN", + label = "(CRN)*", group = """ 1 X u0 p0 c0 @@ -1591,7 +1591,7 @@ shortDesc=u"""Came from HCN vdW-bonded on Pt(111)""", longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. - RC=N + RC#N : *********** """ @@ -1599,7 +1599,7 @@ entry( index = 60, - label = "RCN-h", + label = "C=*RN=*", group = """ 1 X u0 p0 c0 {2,S} {3,D} @@ -1619,7 +1619,7 @@ R | - C==N + C--N || || *********** """ @@ -1627,7 +1627,7 @@ entry( index = 61, - label = "RCNR", + label = "C-*RNR", group = """ 1 X u0 p0 c0 {2,S} @@ -1682,7 +1682,7 @@ entry( index = 63, - label = "RCNR2", + label = "C=*RNR2", group = """ 1 X u0 p0 c0 {2,D} @@ -1711,7 +1711,7 @@ entry( index = 64, - label = "RCO", + label = "C-*RO", group = """ 1 X u0 p0 c0 {2,S} @@ -1738,7 +1738,7 @@ entry( index = 65, - label = "RCO-h", + label = "C=*RO-*", group = """ 1 X u0 p0 c0 {2,S} {3,D} @@ -1766,7 +1766,7 @@ entry( index = 66, - label = "RCOR", + label = "C=*ROR", group = """ 1 X u0 p0 c0 {2,D} @@ -1807,7 +1807,7 @@ L5: C=*RCR3 L5: C=*RNR2 L5: C=*ROR - L4: C*R3 + L4: C-*R3 L5: C-*R2CR3 L5: C-*R2NR2 L5: C-*R2OR @@ -1817,13 +1817,13 @@ L5: N=*CR3 L5: N=*NR2 L5: N=*OR - L4: N*R2 + L4: N-*R2 L5: N-*RCR3 L5: N-*RNR2 L5: N-*ROR L3: O* L4: O=* - L4: O*R + L4: O-*R L5: O-*CR3 L5: O-*NR2 L5: O-*OR From 92a03bda710e19a5e118bd6577363b50c924eae8 Mon Sep 17 00:00:00 2001 From: kblondal Date: Thu, 27 Sep 2018 18:57:57 -0400 Subject: [PATCH 06/12] Add bidentate and species with double bonds in tree --- input/thermo/groups/adsorptionPt.py | 36 ++++++++++++++++++++++++++++- 1 file changed, 35 insertions(+), 1 deletion(-) diff --git a/input/thermo/groups/adsorptionPt.py b/input/thermo/groups/adsorptionPt.py index a6699498f1..2d740d5590 100755 --- a/input/thermo/groups/adsorptionPt.py +++ b/input/thermo/groups/adsorptionPt.py @@ -1796,7 +1796,27 @@ tree( """ L1: R* - L2: R*chemisorbed + L2: R*bidentate + L3: C*C* + L4: C-*C-* + L4: C=*RC=*R + L4: C-*R2C-*R2 + L4: C-*R2C=*R + L4: C-*RC=* + L3: C*N* + L4: C=*N-* + L4: C=*RN=* + L4: C=*RN-*R + L3: C*O* + L4: C=*RO-* + L3: N*N* + L4: N-*N-* + L4: N-*RN-*R + L3: N*O* + L4: N=*O-* + L3: O*O* + L4: O-*O-* + L2: R*single_chemisorbed L3: C* L4: Cq* L4: C#*R @@ -1807,10 +1827,15 @@ L5: C=*RCR3 L5: C=*RNR2 L5: C=*ROR + L5: C=*CR2 + L5: C=*NR L4: C-*R3 L5: C-*R2CR3 L5: C-*R2NR2 L5: C-*R2OR + L5: C-*RCR2 + L5: C-*RNR + L5: C-*RO L3: N* L4: N#*R L4: N=*R @@ -1821,6 +1846,7 @@ L5: N-*RCR3 L5: N-*RNR2 L5: N-*ROR + L5: N-*CR2 L3: O* L4: O=* L4: O-*R @@ -1832,10 +1858,18 @@ L4: (CR3CR3)* L4: (CR3NR2)* L4: (CR3OR)* + L3: (CR3)* + L4: (CR2NR)* + L4: (CR2O)* + L3: (CR2)* + L4: (CRN)* L3: (NR3)* L4: (NR2CR3)* L4: (NR2NR2)* L4: (NR2OR)* + L3: (NR2)* + L4: (NRO)* + L4: (NRNR)* L3: (OR2)* L4: (OROR)* From 9ea313bddbc941a79335511bee1550d4fbb2135b Mon Sep 17 00:00:00 2001 From: kblondal Date: Fri, 28 Sep 2018 12:39:37 -0400 Subject: [PATCH 07/12] Change O*R to O-*R --- input/thermo/groups/adsorptionPt.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/thermo/groups/adsorptionPt.py b/input/thermo/groups/adsorptionPt.py index 2d740d5590..2f28083e95 100755 --- a/input/thermo/groups/adsorptionPt.py +++ b/input/thermo/groups/adsorptionPt.py @@ -100,7 +100,7 @@ entry( index = 4, - label = "O*R", + label = "O-*R", group = """ 1 X u0 p0 c0 {2,S} From 2f0618e9a09632ba8624fbe064f3a47da80c45eb Mon Sep 17 00:00:00 2001 From: kblondal Date: Fri, 28 Sep 2018 14:02:35 -0400 Subject: [PATCH 08/12] Added notes for meaning of -h --- input/thermo/groups/adsorptionPt.py | 3 ++- input/thermo/libraries/surfaceThermoPt.py | 3 +++ 2 files changed, 5 insertions(+), 1 deletion(-) diff --git a/input/thermo/groups/adsorptionPt.py b/input/thermo/groups/adsorptionPt.py index 2f28083e95..f1e6e4e8c0 100755 --- a/input/thermo/groups/adsorptionPt.py +++ b/input/thermo/groups/adsorptionPt.py @@ -6,6 +6,7 @@ longDesc = u""" Changes due to adsorbing on a surface. Here, Pt(111) +Note: "-h" means "horizontal". """ entry( @@ -100,7 +101,7 @@ entry( index = 4, - label = "O-*R", + label = "O*R", group = """ 1 X u0 p0 c0 {2,S} diff --git a/input/thermo/libraries/surfaceThermoPt.py b/input/thermo/libraries/surfaceThermoPt.py index 173f22619c..0b970f7a00 100755 --- a/input/thermo/libraries/surfaceThermoPt.py +++ b/input/thermo/libraries/surfaceThermoPt.py @@ -1,6 +1,9 @@ #!/usr/bin/env python +name = "SurfaceThermoPt" +Note: "-h" means "horizontal". + entry( index = 1, label = "vacant", From bcba024c5078f49157696a3254823b2deedc3a53 Mon Sep 17 00:00:00 2001 From: kblondal Date: Fri, 28 Sep 2018 17:06:25 -0400 Subject: [PATCH 09/12] Changed O*R to O-*R again --- input/thermo/groups/adsorptionPt.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/thermo/groups/adsorptionPt.py b/input/thermo/groups/adsorptionPt.py index f1e6e4e8c0..49361cf82f 100755 --- a/input/thermo/groups/adsorptionPt.py +++ b/input/thermo/groups/adsorptionPt.py @@ -101,7 +101,7 @@ entry( index = 4, - label = "O*R", + label = "O-*R", group = """ 1 X u0 p0 c0 {2,S} From e6323b47c105d78a1200d33b32f7118c9cab31ba Mon Sep 17 00:00:00 2001 From: kblondal Date: Mon, 8 Oct 2018 17:03:02 -0400 Subject: [PATCH 10/12] Renamed species index 62 to match tree, and added entries for upper levels of tree. --- input/thermo/groups/adsorptionPt.py | 140 +++++++++++++++++++++++++++- 1 file changed, 139 insertions(+), 1 deletion(-) diff --git a/input/thermo/groups/adsorptionPt.py b/input/thermo/groups/adsorptionPt.py index 49361cf82f..7c8eb1173d 100755 --- a/input/thermo/groups/adsorptionPt.py +++ b/input/thermo/groups/adsorptionPt.py @@ -1656,7 +1656,7 @@ entry( index = 62, - label = "RCNR-h", + label = "C=*RN-*R", group = """ 1 X u0 p0 c0 {2,S} {3,D} @@ -1793,6 +1793,143 @@ """ ) +entry( + index = 67, + label = "C*", + group = +""" +1 X u0 +2 C u0 +""", + thermo=u'C-*R3', +) + +entry( + index = 68, + label = "N*", + group = +""" +1 X u0 +2 N u0 +""", + thermo=u'N-*R2', +) + +entry( + index = 69, + label = "O*", + group = +""" +1 X u0 +2 O u0 +""", + thermo=u'O-*R', +) + +entry( + index = 70, + label = "R*single_chemisorbed", + group = +""" +1 X u0 +2 R u0 +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.09, 1.28, 2.17, 2.75, 3.43, 3.79, 4.16], 'cal/(mol*K)'), + H298=(-45.38, 'kcal/mol'), + S298=(-38.17, 'cal/(mol*K)'), + ), + shortDesc=u"""Average of C-*R3, N-*R2 and O-*R thermo. """ +) + +entry( + index = 71, + label = "C*C*", + group = +""" +1 X u0 +2 X u0 +3 C u0 +4 C u0 +""", + thermo=u'C-*R2C-*R2', +) + +entry( + index = 72, + label = "C*N*", + group = +""" +1 X u0 +2 X u0 +3 C u0 +4 N u0 +""", + thermo=u'C=*RN-*R', +) + +entry( + index = 73, + label = "C*O*", + group = +""" +1 X u0 +2 X u0 +3 C u0 +4 O u0 +""", + thermo=u'C=*RO-*R', +) + +entry( + index = 74, + label = "N*N*", + group = +""" +1 X u0 +2 X u0 +3 N u0 +4 N u0 +""", + thermo=u'N-*RN-*R', +) + +entry( + index = 75, + label = "R*bidentate", + group = +""" +1 X u0 +2 X u0 +3 R u0 +4 R u0 +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.69, 3.14, 3.95, 4.38, 4.73, 4.84, 4,88], 'cal/(mol*K)'), + H298=(-37.29, 'kcal/mol'), + S298=(-44.37, 'cal/(mol*K)'), + ), + shortDesc=u"""Average of C-*R2C-*R2, C=*RN-*R, C=*RO-* and N-*RN-*R thermo. """ +) + +entry( + index = 76, + label = "R*vdW", + group = +""" +1 X u0 +2 R u0 +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.51, 2.1, 2.45, 2.68, 2.94, 3.07, 3.2], 'cal/(mol*K)'), + H298=(-7.79, 'kcal/mol'), + S298=(-20.48, 'cal/(mol*K)'), + ), + shortDesc=u"""Average of (CR4)*, (NR3)* and (OR2)* thermo. """ +) tree( """ @@ -1848,6 +1985,7 @@ L5: N-*RNR2 L5: N-*ROR L5: N-*CR2 + L5: N-*NR L3: O* L4: O=* L4: O-*R From 075e7360b8131f1b739a13e59376d051f2a219eb Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Tue, 9 Oct 2018 13:42:58 -0400 Subject: [PATCH 11/12] added in extra labels for the tree and commented a note out --- input/thermo/groups/adsorptionPt.py | 93 +++++++++++++++++++++++ input/thermo/libraries/surfaceThermoPt.py | 2 +- 2 files changed, 94 insertions(+), 1 deletion(-) diff --git a/input/thermo/groups/adsorptionPt.py b/input/thermo/groups/adsorptionPt.py index 7c8eb1173d..ff79e6d843 100755 --- a/input/thermo/groups/adsorptionPt.py +++ b/input/thermo/groups/adsorptionPt.py @@ -1931,6 +1931,99 @@ shortDesc=u"""Average of (CR4)*, (NR3)* and (OR2)* thermo. """ ) +entry( + index = 77, + label = "N*O*", + group = +""" +1 X u0 +2 X u0 +3 N u0 +4 O u0 +""", + thermo=u'N=*O-*', +) + +entry( + index = 78, + label = "O*O*", + group = +""" +1 X u0 +2 X u0 +3 O u0 +4 O u0 +""", + thermo=u'O-*O-*' +) + +entry( + index = 79, + label = "N#*R", + group = +""" +1 X u0 +2 N u0 +3 R u0 +""", + thermo=u'N*' +) + +entry( + index = 80, + label = "(CR3)*", + group = +""" +1 X u0 +2 C u0 +3 N u0 +4 R u0 +5 R u0 +6 R u0 +""", + thermo=u'(CR2NR)*' +) + +entry( + index = 81, + label = "(CR2)*", + group = +""" +1 X u0 +2 C u0 +3 N u0 +4 R u0 +""", + thermo=u'(CRN)*' +) + +entry( + index = 82, + label = "(NR2CR3)*", + group = +""" +1 X u0 +2 N u0 +3 R u0 +4 R u0 +5 R u0 +""", + thermo=u'(NR3)*' +) + +entry( + index = 83, + label = "(NR2)*", + group = +""" +1 X u0 +2 N u0 +3 R u0 +4 R u0 +""", + thermo=u'(NRO)*' +) + tree( """ L1: R* diff --git a/input/thermo/libraries/surfaceThermoPt.py b/input/thermo/libraries/surfaceThermoPt.py index 0b970f7a00..6ef86fb04e 100755 --- a/input/thermo/libraries/surfaceThermoPt.py +++ b/input/thermo/libraries/surfaceThermoPt.py @@ -2,7 +2,7 @@ name = "SurfaceThermoPt" -Note: "-h" means "horizontal". +#Note: "-h" means "horizontal". entry( index = 1, From f8db0098027e38f58765b2cab8f0dec5d04fc965 Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Tue, 9 Oct 2018 14:08:47 -0400 Subject: [PATCH 12/12] changed all the min thermo from 300K to 298 bc it was making rmgpy throw a value error --- input/thermo/libraries/surfaceThermoPt.py | 284 +++++++++++----------- 1 file changed, 142 insertions(+), 142 deletions(-) diff --git a/input/thermo/libraries/surfaceThermoPt.py b/input/thermo/libraries/surfaceThermoPt.py index 6ef86fb04e..89fd413991 100755 --- a/input/thermo/libraries/surfaceThermoPt.py +++ b/input/thermo/libraries/surfaceThermoPt.py @@ -15,12 +15,12 @@ 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=(300.0,'K'), Tmax=(1000.0, 'K')), + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00], 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')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (3000.0, 'K'), ), ) @@ -37,12 +37,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -1.967029880E+00, 1.679207140E-02, -2.503141390E-05, 1.804854550E-08, - -5.114915440E-12, -3.203148470E+03, 7.682112580E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -5.114915440E-12, -3.203148470E+03, 7.682112580E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 2.719678530E+00, -1.076956900E-03, 2.001923030E-06, -1.128655390E-09, 2.112684300E-13, -4.237391580E+03, -1.527930800E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -60,12 +60,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 3.789351110E+00, 1.101480210E-03, -2.313201000E-06, 2.119378260E-09, - -6.313500070E-13, -1.867003330E+03, -1.006164650E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -6.313500070E-13, -1.867003330E+03, -1.006164650E+01], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 4.067002080E+00, -5.017806830E-04, 6.707394750E-07, -1.791712200E-10, 8.868912370E-15, -1.891077100E+03, -1.126217240E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -84,12 +84,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 2.537772660E+00, 9.453720100E-03, -1.413256640E-05, 1.167309450E-08, - -3.676576400E-12, -3.845514540E+04, -5.365485620E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -3.676576400E-12, -3.845514540E+04, -5.365485620E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 5.847894650E+00, -3.315268160E-03, 5.620187850E-06, -2.758648930E-09, 4.612790670E-13, -3.918465990E+04, -2.156226990E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -107,12 +107,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 1.073485830E+00, 1.726522060E-02, -3.177122320E-05, 2.715365680E-08, - -8.694489570E-12, -2.529759270E+04, -5.656223370E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -8.694489570E-12, -2.529759270E+04, -5.656223370E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 5.018710210E+00, -1.354252630E-03, 2.276873010E-06, -1.094077420E-09, 1.793972220E-13, -2.599528970E+04, -2.411600310E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -132,12 +132,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 2.837241990E+00, 1.403751750E-02, -1.463804180E-05, 8.154749030E-09, - -1.742665040E-12, -3.666070150E+04, -5.583587160E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -1.742665040E-12, -3.666070150E+04, -5.583587160E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 8.638673050E+00, -4.649793400E-03, 8.110187690E-06, -4.178923370E-09, 7.286577310E-13, -3.811206670E+04, -3.485186360E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -156,12 +156,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 7.443703460E-01, 2.110274680E-02, -3.612667540E-05, 2.910321110E-08, - -9.016898340E-12, -2.592456660E+04, -4.833568320E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -9.016898340E-12, -2.592456660E+04, -4.833568320E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 5.796391270E+00, -7.490423320E-04, 1.406801680E-06, -7.970925650E-10, 1.496965290E-13, -2.692009500E+04, -2.897152270E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -180,12 +180,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 2.354362490E+00, 1.561994550E-02, -2.440448920E-05, 1.899141380E-08, - -5.723999400E-12, -2.786958090E+04, -5.451454320E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -5.723999400E-12, -2.786958090E+04, -5.451454320E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 6.828621010E+00, -2.146900670E-03, 3.733793480E-06, -1.909236350E-09, 3.309557410E-13, -2.882567240E+04, -2.720768780E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -202,12 +202,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 1.797223820E-01, 1.254531560E-02, -2.299245880E-05, 1.941871770E-08, - -6.224140990E-12, -2.291484860E+04, -2.224097280E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -6.224140990E-12, -2.291484860E+04, -2.224097280E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 2.920508970E+00, -2.704555870E-04, 5.156106320E-07, -2.939112120E-10, 5.540304640E-14, -2.341152430E+04, -1.509405360E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -227,12 +227,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 1.444985870E+00, 1.600378770E-02, -1.546581830E-05, 8.193744020E-09, - -1.734019180E-12, -1.448774280E+04, -8.531535870E-01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -1.734019180E-12, -1.448774280E+04, -8.531535870E-01], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 8.427278950E+00, -5.740936460E-03, 1.013806970E-05, -5.324270730E-09, 9.425386670E-13, -1.628811100E+04, -3.630547990E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -253,12 +253,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 1.966896120E+00, 9.933156690E-03, 6.039548340E-06, -1.314991490E-08, - 5.516156980E-12, -2.611317930E+04, -3.141256370E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + 5.516156980E-12, -2.611317930E+04, -3.141256370E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.028360810E+01, -9.416926730E-03, 1.678746060E-05, -8.951656980E-09, 1.603358220E-12, -2.860449180E+04, -4.703615990E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -278,12 +278,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 1.314967740E+00, 1.469982890E-02, -1.306790710E-05, 6.993608690E-09, - -1.529210790E-12, -1.453057740E+04, -4.299925920E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -1.529210790E-12, -1.453057740E+04, -4.299925920E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 8.394599160E+00, -7.226399710E-03, 1.261697690E-05, -6.509524410E-09, 1.135635490E-12, -1.636590850E+04, -4.028566780E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -302,12 +302,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -1.890107590E+00, 2.862179970E-02, -4.345452370E-05, 3.341432850E-08, - -9.994997880E-12, -4.878935280E+03, 6.349976100E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -9.994997880E-12, -4.878935280E+03, 6.349976100E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 6.679688400E+00, -4.642677320E-03, 8.128720250E-06, -4.204365180E-09, 7.351328870E-13, -6.752260130E+03, -3.551819040E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -325,12 +325,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -2.686630980E+00, 2.891974860E-02, -4.763985660E-05, 3.773680640E-08, - -1.148951770E-11, -1.395786670E+03, 9.810767350E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -1.148951770E-11, -1.395786670E+03, 9.810767350E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 4.827006990E+00, -2.463802090E-03, 4.353788540E-06, -2.278951850E-09, 4.025081450E-13, -2.923329960E+03, -2.633929730E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -347,12 +347,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -8.621580740E-01, 1.653217230E-02, -2.951874530E-05, 2.447413870E-08, - -7.738948370E-12, 4.568728490E+03, 2.272637920E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -7.738948370E-12, 4.568728490E+03, 2.272637920E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 2.878127250E+00, -4.325471470E-04, 8.188684650E-07, -4.656415630E-10, 8.765221080E-14, 3.867889910E+03, -1.541181530E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -373,12 +373,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 1.219300230E+00, 1.830792140E-02, -1.289817480E-05, 3.119694590E-09, - 5.171384150E-13, -2.100855500E+04, 5.247642460E-01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + 5.171384150E-13, -2.100855500E+04, 5.247642460E-01], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.024887730E+01, -7.981630470E-03, 1.402522700E-05, -7.314557790E-09, 1.287963900E-12, -2.341342530E+04, -4.573611540E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -397,12 +397,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 1.080958060E+00, 1.292192670E-02, -1.333745400E-05, 7.751586780E-09, - -1.926122460E-12, -1.383218460E+04, 6.085460490E-01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -1.926122460E-12, -1.383218460E+04, 6.085460490E-01], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 6.476718510E+00, -3.957940290E-03, 7.093004740E-06, -3.806276690E-09, 6.853887560E-13, -1.523100080E+04, -2.679966580E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -422,12 +422,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -9.438345260E-02, 2.798013010E-02, -3.687170920E-05, 2.547971650E-08, - -7.027465420E-12, -1.753103530E+04, -1.144428380E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -7.027465420E-12, -1.753103530E+04, -1.144428380E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 9.447618320E+00, -5.668797680E-03, 1.002345690E-05, -5.269974200E-09, 9.339851720E-13, -1.978516270E+04, -4.859736260E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -445,12 +445,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 1.912534520E+00, 1.197429480E-02, -1.741507400E-05, 1.310501300E-08, - -3.984403090E-12, -1.960944880E+04, -9.509206200E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -3.984403090E-12, -1.960944880E+04, -9.509206200E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 5.582005070E+00, -1.446986760E-03, 2.668412780E-06, -1.486679600E-09, 2.756138510E-13, -2.046685430E+04, -2.767857920E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -469,12 +469,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 2.315668890E+00, 5.677595510E-03, -6.715038090E-06, 4.784832250E-09, - -1.503902040E-12, -1.725234080E+04, -4.646781770E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -1.503902040E-12, -1.725234080E+04, -4.646781770E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 4.550609120E+00, -1.475553230E-03, 2.701862050E-06, -1.492600900E-09, 2.748394820E-13, -1.783606340E+04, -1.599271090E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -493,12 +493,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 7.029683490E-01, 2.370249400E-02, -3.553301940E-05, 2.656233920E-08, - -7.776626560E-12, -1.652308840E+04, -4.533115280E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -7.776626560E-12, -1.652308840E+04, -4.533115280E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 7.645214550E+00, -2.917207410E-03, 5.163780850E-06, -2.715266750E-09, 4.816343880E-13, -1.805333470E+04, -3.852251510E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -520,12 +520,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 7.109377300E-01, 1.858149570E-02, -5.982437370E-06, -4.760234540E-09, - 3.311219350E-12, -2.755797370E+03, 2.411624270E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + 3.311219350E-12, -2.755797370E+03, 2.411624270E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.183677000E+01, -1.131777530E-02, 1.993389930E-05, -1.043422170E-08, 1.842308550E-12, -5.858494110E+03, -5.524324320E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -545,12 +545,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 4.624806040E-01, 2.374639300E-02, -2.791277020E-05, 1.764540480E-08, - -4.521952260E-12, 1.086899090E+04, -3.539451840E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -4.521952260E-12, 1.086899090E+04, -3.539451840E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 9.400984060E+00, -5.986533070E-03, 1.061363220E-05, -5.605442160E-09, 9.969149140E-13, 8.663754620E+03, -4.844415590E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -569,12 +569,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 4.139939170E+00, -9.927559100E-04, 1.767040330E-06, -1.578843420E-10, - -3.642067120E-13, -4.380795290E+03, -7.289846350E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -3.642067120E-13, -4.380795290E+03, -7.289846350E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 4.386605170E+00, -1.506923910E-03, 2.676405940E-06, -1.415318030E-09, 2.513633790E-13, -4.482254750E+03, -8.669017440E+00], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -595,12 +595,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 1.471200560E-01, 2.683756430E-02, -2.812550560E-05, 1.595952190E-08, - -3.617411930E-12, 5.509297690E+03, -2.023136970E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -3.617411930E-12, 5.509297690E+03, -2.023136970E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.117882480E+01, -8.425909350E-03, 1.486608940E-05, -7.796527340E-09, 1.378811320E-12, 2.718565830E+03, -5.779014990E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -619,12 +619,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 1.093239410E+00, 1.853336280E-02, -2.468376290E-05, 1.771916790E-08, - -5.170176790E-12, 1.007693290E+04, -5.676714430E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -5.170176790E-12, 1.007693290E+04, -5.676714430E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 7.475684980E+00, -3.838773590E-03, 6.871431070E-06, -3.677285720E-09, 6.607737430E-13, 8.545080880E+03, -3.749613350E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -644,12 +644,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 5.701297380E-01, 2.468155620E-02, -3.143570400E-05, 2.151896510E-08, - -5.940883200E-12, 5.195654020E+03, -4.186492000E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -5.940883200E-12, 5.195654020E+03, -4.186492000E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 9.375216130E+00, -5.750585450E-03, 1.015574400E-05, -5.329412770E-09, 9.431018670E-13, 3.078119870E+03, -4.814499340E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -670,12 +670,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 2.334954140E-01, 2.266105500E-02, -2.362244440E-05, 1.283897650E-08, - -2.733729910E-12, 9.550373880E+03, -2.294914280E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -2.733729910E-12, 9.550373880E+03, -2.294914280E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 9.359530680E+00, -6.295535350E-03, 1.118941990E-05, -5.935327740E-09, 1.059265110E-12, 7.233656080E+03, -4.847482170E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -695,12 +695,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -9.333668050E-03, 2.284860100E-02, -3.139310050E-05, 2.251048610E-08, - -6.485274120E-12, 7.544688910E+03, -1.632532260E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -6.485274120E-12, 7.544688910E+03, -1.632532260E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 7.454489580E+00, -3.873082080E-03, 6.936969980E-06, -3.715192840E-09, 6.681941440E-13, 5.790743110E+03, -3.868062300E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -722,12 +722,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 4.900390160E-01, 2.209325530E-02, -9.261491620E-06, -3.139279890E-09, - 2.925697880E-12, -5.593036760E+03, -2.833808710E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + 2.925697880E-12, -5.593036760E+03, -2.833808710E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.307876640E+01, -1.203119460E-02, 2.139494100E-05, -1.136363310E-08, 2.029340940E-12, -9.102990380E+03, -6.803188270E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -747,12 +747,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 7.251785550E-01, 2.128262430E-02, -2.340814270E-05, 1.470287460E-08, - -3.898541210E-12, 2.523923310E+03, -4.111146940E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -3.898541210E-12, 2.523923310E+03, -4.111146940E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 9.381583770E+00, -6.590227470E-03, 1.176829060E-05, -6.281809660E-09, 1.126156350E-12, 3.196977850E+02, -4.788412020E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -773,12 +773,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 4.575824640E-01, 2.082278460E-02, -1.316662000E-05, 2.487779750E-09, - 6.586814430E-13, -5.313736880E+03, -3.129385580E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + 6.586814430E-13, -5.313736880E+03, -3.129385580E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.123346490E+01, -9.613921010E-03, 1.716616220E-05, -9.170601990E-09, 1.645104190E-12, -8.264883000E+03, -5.865670810E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -797,12 +797,12 @@ # polynomials = [ # NASAPolynomial(coeffs=[ # 1.908949200E+00, 2.036846110E-02, -3.030122180E-05, 2.191995790E-08, -# -6.250090720E-12, 9.003214300E+03, -2.726671970E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), +# -6.250090720E-12, 9.003214300E+03, -2.726671970E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), # NASAPolynomial(coeffs=[ # 7.636130060E+00, -1.383989810E-03, 2.571362700E-06, -1.448349250E-09, # 2.709019330E-13, 7.732608970E+03, -3.081328960E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), # ], -# Tmin = (300.0, 'K'), +# Tmin = (298.0, 'K'), # Tmax = (2000.0, 'K'), # ), # ) @@ -819,12 +819,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -1.734306970E+00, 1.898554710E-02, -3.235636610E-05, 2.592698900E-08, - -7.991024510E-12, 6.363859220E+03, 6.254450290E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -7.991024510E-12, 6.363859220E+03, 6.254450290E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 2.821925480E+00, -6.611677530E-04, 1.241794400E-06, -7.039894500E-10, 1.322758700E-13, 5.464681900E+03, -1.552508610E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -843,12 +843,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 2.222827940E-01, 1.969086000E-02, -3.076268160E-05, 2.359374390E-08, - -7.124384420E-12, 2.428422350E+04, -3.036351130E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -7.124384420E-12, 2.428422350E+04, -3.036351130E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 5.607597960E+00, -1.419218560E-03, 2.634098110E-06, -1.478306560E-09, 2.756497440E-13, 2.310969350E+04, -2.931776010E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -868,12 +868,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -2.047857060E+00, 3.381486540E-02, -4.457753000E-05, 3.083182790E-08, - -8.569006620E-12, -2.280275200E+03, 6.644690480E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -8.569006620E-12, -2.280275200E+03, 6.644690480E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 9.428317660E+00, -6.481254180E-03, 1.158799710E-05, -6.194951640E-09, 1.112190750E-12, -5.009777060E+03, -5.049459950E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -894,12 +894,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 1.576031040E-01, 2.342934130E-02, -1.866836610E-05, 7.292343700E-09, - -8.790086710E-13, -1.125115070E+04, -1.735822780E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -8.790086710E-13, -1.125115070E+04, -1.735822780E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.130503360E+01, -9.406229300E-03, 1.679356780E-05, -8.969014990E-09, 1.608556210E-12, -1.423361380E+04, -5.883637900E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -917,12 +917,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -3.009507790E+00, 3.021933410E-02, -4.995462940E-05, 3.994784640E-08, - -1.230215580E-11, -3.133538590E+03, 1.123144640E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -1.230215580E-11, -3.133538590E+03, 1.123144640E+01], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 4.884827150E+00, -2.708470840E-03, 4.846491090E-06, -2.585140890E-09, 4.631810530E-13, -4.750831740E+03, -2.678711450E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -943,12 +943,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -1.688980570E+00, 3.528312630E-02, -4.975784930E-05, 3.621761990E-08, - -1.045886290E-11, 2.158866520E+02, 6.752389050E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -1.045886290E-11, 2.158866520E+02, 6.752389050E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 9.571818320E+00, -5.980766930E-03, 1.067377820E-05, -5.688381210E-09, 1.018604960E-12, -2.375834770E+03, -4.888707440E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -968,12 +968,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 1.111802820E+00, 2.490616590E-02, -3.964044010E-05, 3.239148690E-08, - -1.019758240E-11, 2.121358700E+04, 4.054766510E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -1.019758240E-11, 2.121358700E+04, 4.054766510E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 8.553285930E+00, -4.891489680E-03, 8.553175480E-06, -4.413048920E-09, 7.695103000E-13, 1.961410850E+04, -3.212192450E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -992,12 +992,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -2.266023670E+00, 2.925177650E-02, -4.327287970E-05, 3.306557230E-08, - -9.932426410E-12, -2.236194450E+02, 8.227512880E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -9.932426410E-12, -2.236194450E+02, 8.227512880E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 6.825726350E+00, -5.171925050E-03, 9.195519380E-06, -4.871014860E-09, 8.677130910E-13, -2.268866210E+03, -3.644107520E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1020,12 +1020,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -2.397376040E+00, 3.731943530E-02, -3.731407020E-05, 1.984351090E-08, - -4.158833000E-12, -8.089853170E+03, 9.523838100E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -4.158833000E-12, -8.089853170E+03, 9.523838100E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.325998030E+01, -1.178742920E-02, 2.100171070E-05, -1.118234380E-08, 2.000748970E-12, -1.210782360E+04, -6.988231750E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1045,12 +1045,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 5.800998770E-01, 1.663999770E-02, -1.391648700E-05, 6.706315820E-09, - -1.310788280E-12, -6.309266590E+03, -7.571483820E-01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -1.310788280E-12, -6.309266590E+03, -7.571483820E-01], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 8.678705730E+00, -7.842393860E-03, 1.389561760E-05, -7.336006350E-09, 1.303215040E-12, -8.449598310E+03, -4.209672320E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1074,12 +1074,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 3.199748510E+00, 7.938417190E-03, 2.694131640E-05, -3.534537030E-08, - 1.322078210E-11, -1.457835120E+04, -1.679527050E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + 1.322078210E-11, -1.457835120E+04, -1.679527050E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.591696090E+01, -1.756168600E-02, 3.122554630E-05, -1.658749690E-08, 2.961569650E-12, -1.861121440E+04, -6.985675090E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1100,12 +1100,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 5.262470020E+00, -7.427034130E-03, 3.364723360E-05, -3.294011500E-08, - 1.102592580E-11, -1.160383200E+04, -1.009205410E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + 1.102592580E-11, -1.160383200E+04, -1.009205410E+01], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 9.549811810E+00, -1.037194280E-02, 1.831835610E-05, -9.633330270E-09, 1.705585500E-12, -1.327172180E+04, -3.453745770E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1124,12 +1124,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 4.117599990E+00, 2.619254580E-03, -2.385972420E-06, 1.993708990E-09, - -8.124100350E-13, 7.239716470E+03, -1.736311380E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -8.124100350E-13, 7.239716470E+03, -1.736311380E+01], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 5.524181070E+00, -1.468837310E-03, 2.673570050E-06, -1.464548470E-09, 2.678157720E-13, 6.839186390E+03, -2.463841500E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1148,12 +1148,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 2.594969490E+00, 1.650891770E-02, -2.539744080E-05, 2.024680050E-08, - -6.321037440E-12, -2.382888560E+03, -1.158838360E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -6.321037440E-12, -2.382888560E+03, -1.158838360E+01], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 7.619047260E+00, -2.921867970E-03, 5.154785750E-06, -2.695250540E-09, 4.754949230E-13, -3.499442720E+03, -3.619059370E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1173,12 +1173,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 1.530875380E+00, 2.162308060E-02, -2.713296490E-05, 1.849380210E-08, - -5.093057920E-12, -1.036861660E+04, -8.384684160E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -5.093057920E-12, -1.036861660E+04, -8.384684160E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 9.404684800E+00, -5.413275340E-03, 9.516934000E-06, -4.959469070E-09, 8.728609050E-13, -1.227074700E+04, -4.773734890E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1196,12 +1196,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 2.701122720E+00, 8.766501660E-03, -1.295124180E-05, 1.041945940E-08, - -3.397003160E-12, -4.064376250E+04, -1.287305120E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -3.397003160E-12, -4.064376250E+04, -1.287305120E+01], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 5.528212260E+00, -1.526317370E-03, 2.797923910E-06, -1.545503510E-09, 2.845235910E-13, -4.131922900E+04, -2.691571840E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1220,12 +1220,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 8.634377440E-01, 2.148060540E-02, -3.000095250E-05, 2.117290110E-08, - -5.909234910E-12, -3.669519900E+04, -5.107497320E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -5.909234910E-12, -3.669519900E+04, -5.107497320E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 7.594790560E+00, -3.068473820E-03, 5.435926470E-06, -2.864635600E-09, 5.091492240E-13, -3.823859790E+04, -3.836747930E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1247,12 +1247,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -3.717415240E+00, 4.456392320E-02, -5.866221190E-05, 4.058802560E-08, - -1.125848030E-11, -2.986009480E+03, 1.370561240E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -1.125848030E-11, -2.986009480E+03, 1.370561240E+01], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.148266010E+01, -8.876450790E-03, 1.585906870E-05, -8.470882520E-09, 1.519445910E-12, -6.597182870E+03, -6.195456650E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1275,12 +1275,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -3.107042530E-01, 2.316700050E-02, -5.713979370E-06, -7.481218870E-09, - 4.466479270E-12, -1.029405160E+04, 6.880783850E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + 4.466479270E-12, -1.029405160E+04, 6.880783850E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.409152890E+01, -1.476228650E-02, 2.628613620E-05, -1.398947660E-08, 2.501675250E-12, -1.437832120E+04, -6.801646900E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1301,12 +1301,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -3.225764610E-01, 2.088075190E-02, -1.296916540E-05, 1.296828000E-09, - 1.405944810E-12, 3.665139400E+03, 6.825006960E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + 1.405944810E-12, 3.665139400E+03, 6.825006960E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.027049470E+01, -9.061706980E-03, 1.610744870E-05, -8.551186370E-09, 1.526732760E-12, 7.889389920E+02, -4.769270980E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1328,12 +1328,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -4.505110660E-01, 2.595035850E-02, -2.005819370E-05, 7.122848120E-09, - -4.601839740E-13, -9.978755620E+03, 7.092621040E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -4.601839740E-13, -9.978755620E+03, 7.092621040E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.207763590E+01, -1.109003320E-02, 1.958896350E-05, -1.029604420E-08, 1.823795900E-12, -1.330449870E+04, -5.699663650E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1353,12 +1353,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -7.308579970E-01, 2.294062590E-02, -2.431842600E-05, 1.392981890E-08, - -3.269162720E-12, -2.642065330E+04, 7.872241010E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -3.269162720E-12, -2.642065330E+04, 7.872241010E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 8.531231470E+00, -6.493436800E-03, 1.163379150E-05, -6.243796770E-09, 1.124208670E-12, -2.878505430E+04, -3.902385670E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1379,12 +1379,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -2.459939070E-01, 2.289047240E-02, -1.870793910E-05, 6.934422500E-09, - -5.294722990E-13, -3.501905430E+04, 6.342284080E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -5.294722990E-13, -3.501905430E+04, 6.342284080E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.032046890E+01, -8.548569300E-03, 1.514850330E-05, -8.002387830E-09, 1.423474530E-12, -3.780786390E+04, -4.764673480E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1405,12 +1405,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -8.027196090E-01, 2.772321130E-02, -3.318227800E-05, 2.125961760E-08, - -5.542573340E-12, 2.082287050E+03, 1.564258850E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -5.542573340E-12, 2.082287050E+03, 1.564258850E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 9.433404420E+00, -6.492223650E-03, 1.160241250E-05, -6.201496760E-09, 1.113161470E-12, -4.402180300E+02, -4.983152020E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1432,12 +1432,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -3.223188660E+00, 4.083795160E-02, -5.082181840E-05, 3.338936560E-08, - -8.818806800E-12, -2.399461220E+03, 1.163075000E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -8.818806800E-12, -2.399461220E+03, 1.163075000E+01], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.133478410E+01, -8.906917800E-03, 1.586267500E-05, -8.435108140E-09, 1.508070290E-12, -5.922420680E+03, -6.116976830E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1460,12 +1460,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 7.905759400E-01, 1.658523240E-02, 6.481844370E-06, -1.792981560E-08, - 7.876740930E-12, -1.510000630E+04, 2.425874390E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + 7.876740930E-12, -1.510000630E+04, 2.425874390E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.377296490E+01, -1.467982200E-02, 2.600997950E-05, -1.374255770E-08, 2.444013230E-12, -1.891951550E+04, -6.578987570E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1487,12 +1487,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 2.705067260E+00, 1.009135940E-02, 1.002606800E-05, -1.809096030E-08, - 7.445396730E-12, -3.665965680E+04, -4.481359600E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + 7.445396730E-12, -3.665965680E+04, -4.481359600E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.215394940E+01, -1.131734600E-02, 2.003420860E-05, -1.057240900E-08, 1.878528130E-12, -3.950649720E+04, -5.446175640E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1512,12 +1512,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 5.411705530E-02, 2.527009210E-02, -3.758039330E-05, 2.829108830E-08, - -8.395763250E-12, 1.424965930E+04, -1.637663870E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -8.395763250E-12, 1.424965930E+04, -1.637663870E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 7.622943620E+00, -3.433215320E-03, 6.147708550E-06, -3.289316720E-09, 5.910207600E-13, 1.255419690E+04, -3.880190340E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1538,12 +1538,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -3.761998800E+00, 4.463873830E-02, -5.865136870E-05, 4.048714140E-08, - -1.120403080E-11, -2.545452840E+03, 1.391918370E+01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -1.120403080E-11, -2.545452840E+03, 1.391918370E+01], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.147737520E+01, -8.889811580E-03, 1.588277200E-05, -8.483602150E-09, 1.521747930E-12, -6.167735370E+03, -6.194706680E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1565,12 +1565,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -2.391951440E-01, 2.719653020E-02, -1.964795900E-05, 6.179256460E-09, - -1.846647830E-13, -5.605760840E+03, 2.672252250E-01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -1.846647830E-13, -5.605760840E+03, 2.672252250E-01], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.327146290E+01, -1.196496780E-02, 2.134106240E-05, -1.138274200E-08, 2.039152210E-12, -9.252940800E+03, -6.909606150E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1589,12 +1589,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 1.178891710E+00, 1.616396900E-02, -2.316379570E-05, 1.788946610E-08, - -5.510675250E-12, 1.102181430E+04, 1.945856020E-01], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -5.510675250E-12, 1.102181430E+04, 1.945856020E-01], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 6.543195090E+00, -3.515497520E-03, 6.263834440E-06, -3.328035220E-09, 5.943591820E-13, 9.771402650E+03, -2.634881610E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1614,12 +1614,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 2.459012910E-02, 2.361209760E-02, -3.372158490E-05, 2.509590790E-08, - -7.463089170E-12, 3.557101540E+03, -1.502255220E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -7.463089170E-12, 3.557101540E+03, -1.502255220E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 7.529791770E+00, -3.890044330E-03, 6.995371940E-06, -3.767463920E-09, 6.802660360E-13, 1.817823810E+03, -3.861740290E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1639,12 +1639,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -1.356007840E-01, 2.098224740E-02, -2.215982660E-05, 1.265740390E-08, - -2.926162780E-12, 1.033631440E+02, 5.896116550E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -2.926162780E-12, 1.033631440E+02, 5.896116550E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 8.399838370E+00, -6.239002210E-03, 1.109274530E-05, -5.886085600E-09, 1.050565380E-12, -2.065115050E+03, -3.728266340E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1665,12 +1665,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -1.132399460E+00, 2.984842440E-02, -3.781457760E-05, 2.536169760E-08, - -6.863072610E-12, -3.167158400E+03, 3.301131430E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -6.863072610E-12, -3.167158400E+03, 3.301131430E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 9.378289670E+00, -6.300488330E-03, 1.122034070E-05, -5.964280120E-09, 1.066210440E-12, -5.702726090E+03, -4.921301150E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1691,12 +1691,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -5.135490730E-01, 2.376096790E-02, -2.137545260E-05, 1.003752310E-08, - -1.735549200E-12, -7.292342490E+03, 7.328192300E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -1.735549200E-12, -7.292342490E+03, 7.328192300E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 1.015096690E+01, -8.744972720E-03, 1.546946520E-05, -8.147180780E-09, 1.445661600E-12, -1.007559350E+04, -4.698992690E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1715,12 +1715,12 @@ polynomials = [ NASAPolynomial(coeffs=[ 9.927701340E-01, 1.284824150E-02, -1.297070810E-05, 7.576700380E-09, - -1.938811960E-12, -3.368260580E+04, 1.211895310E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -1.938811960E-12, -3.368260580E+04, 1.211895310E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 6.492590290E+00, -4.185694750E-03, 7.538090580E-06, -4.074419300E-09, 7.376251320E-13, -3.512423160E+04, -2.678538220E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1740,12 +1740,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -7.632291900E-02, 2.348181040E-02, -3.175564410E-05, 2.223475610E-08, - -6.256505730E-12, -3.012025100E+04, -1.423512910E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -6.256505730E-12, -3.012025100E+04, -1.423512910E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 7.611722790E+00, -3.810521400E-03, 6.869397080E-06, -3.715857560E-09, 6.733529070E-13, -3.193546280E+04, -3.963310010E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), ) @@ -1765,12 +1765,12 @@ polynomials = [ NASAPolynomial(coeffs=[ -4.360428400E-01, 2.005075040E-02, -1.770431820E-05, 7.498273420E-09, - -9.939896130E-13, -3.192012940E+04, 7.321894120E+00], Tmin=(300.0,'K'), Tmax=(1000.0, 'K')), + -9.939896130E-13, -3.192012940E+04, 7.321894120E+00], Tmin=(298.0,'K'), Tmax=(1000.0, 'K')), NASAPolynomial(coeffs=[ 8.396770470E+00, -6.556646770E-03, 1.170042670E-05, -6.246003570E-09, 1.120126310E-12, -3.423757970E+04, -3.773509730E+01], Tmin=(1000.0,'K'), Tmax=(2000.0, 'K')), ], - Tmin = (300.0, 'K'), + Tmin = (298.0, 'K'), Tmax = (2000.0, 'K'), ), )