From 055bff63aaa778004a84ff7b6e38a0238b48de0f Mon Sep 17 00:00:00 2001
From: kblondal <katrin_blondal@brown.edu>
Date: Thu, 18 Oct 2018 16:30:55 -0400
Subject: [PATCH 01/12] Added longDesc details to surfaceThermoPt library.

Details include authors, DFT binding energy, linear scaling parameters, and 2D gas model comments.
---
 input/thermo/libraries/surfaceThermoPt.py | 306 ++++++++++++++++++++++
 1 file changed, 306 insertions(+)

diff --git a/input/thermo/libraries/surfaceThermoPt.py b/input/thermo/libraries/surfaceThermoPt.py
index 89fd413991..837682a332 100755
--- a/input/thermo/libraries/surfaceThermoPt.py
+++ b/input/thermo/libraries/surfaceThermoPt.py
@@ -45,6 +45,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.240 eV.
+            Linear scaling parameters: ref_adatom_H = -0.240 eV, psi = 0.00000 eV, gamma_H(X) = 1.000.""",
 )
 
 entry(
@@ -68,6 +72,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.054 eV.
+            Linear scaling parameters: ref_adatom_H = -0.240 eV, psi = -0.05448 eV, gamma_H(X) = 0.000.
+            The two lowest frequencies, 14.0 and 24.4 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -92,6 +101,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.189 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.18932 eV, gamma_O(X) = 0.000.
+            The two lowest frequencies, 49.5 and 68.6 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -115,6 +129,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.970 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -1.45958 eV, gamma_O(X) = 0.500.""",
 )
 
 entry(
@@ -140,6 +158,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.286 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.28574 eV, gamma_O(X) = 0.000.
+            The two lowest frequencies, 10.6 and 50.4 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -164,6 +187,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.347 eV.
+            Linear scaling parameters: ref_adatom_O1 = -1.030 eV, ref_adatom_O2 = -1.030 eV, psi = 0.68107 eV, gamma_O1(X) = 0.500, gamma_O2(X) = 0.500.""",
 )
 
 entry(
@@ -188,6 +215,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.742 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.22813 eV, gamma_O(X) = 0.500.
+            The two lowest frequencies, 35.9 and 60.2 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -210,6 +242,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.030 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = 0.00000 eV, gamma_O(X) = 1.000.""",
 )
 
 entry(
@@ -235,6 +271,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.698 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.18381 eV, gamma_O(X) = 0.500.
+            The two lowest frequencies, 10.3 and 64.1 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -261,6 +302,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.370 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.85962 eV, gamma_O(X) = 0.500.
+            The two lowest frequencies, 64.2 and 66.3 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -286,6 +332,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.673 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.67337 eV, gamma_N(X) = 0.000.""",
 )
 
 entry(
@@ -310,6 +360,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.030 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -2.20832 eV, gamma_N(X) = 0.333.""",
 )
 
 entry(
@@ -333,6 +387,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -3.440 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -3.79341 eV, gamma_N(X) = 0.667.""",
 )
 
 entry(
@@ -355,6 +413,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: 0.525 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = 0.00000 eV, gamma_N(X) = 1.000.""",
 )
 
 entry(
@@ -381,6 +443,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.654 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.65407 eV, gamma_N(X) = 0.000.
+            The two lowest frequencies, 17.1 and 68.9 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -405,6 +472,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.270 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.26632 eV, gamma_N(X) = 0.000.
+            The two lowest frequencies, 36.2 and 74.0 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -430,6 +502,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.370 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.54570 eV, gamma_N(X) = 0.333.""",
 )
 
 entry(
@@ -453,6 +529,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.580 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.75991 eV, gamma_N(X) = 0.333.""",
 )
 
 entry(
@@ -477,6 +557,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.390 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.73967 eV, gamma_N(X) = 0.667.
+            The two lowest frequencies, -19.4 and 68.0 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -501,6 +586,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -3.260 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -3.60529 eV, gamma_N(X) = 0.667.""",
 )
 
 entry(
@@ -528,6 +617,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.977 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.97746 eV, gamma_N(X) = 0.000.
+            The two lowest frequencies, 6.9 and 79.2 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -553,6 +647,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.676 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.67607 eV, gamma_N(X) = 0.000.""",
 )
 
 entry(
@@ -577,6 +675,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.109 eV.
+            Linear scaling parameters: ref_adatom_N1 = 0.525 eV, ref_adatom_N2 = 0.525 eV, psi = -0.45958 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.333.
+            The two lowest frequencies, 6.3 and 24.2 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -603,6 +706,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.270 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.44545 eV, gamma_N(X) = 0.333.""",
 )
 
 entry(
@@ -627,6 +734,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.060 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.23214 eV, gamma_N(X) = 0.333.""",
 )
 
 entry(
@@ -652,6 +763,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.040 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -2.38988 eV, gamma_N(X) = 0.667.""",
 )
 
 entry(
@@ -678,6 +793,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.982 eV.
+            Linear scaling parameters: ref_adatom_N1 = 0.525 eV, ref_adatom_N2 = 0.525 eV, psi = -1.33172 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.333.""",
 )
 
 entry(
@@ -703,6 +822,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.280 eV.
+            Linear scaling parameters: ref_adatom_N1 = 0.525 eV, ref_adatom_N2 = 0.525 eV, psi = -1.80538 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.667.""",
 )
 
 entry(
@@ -730,6 +853,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.850 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -2.02766 eV, gamma_N(X) = 0.333.""",
 )
 
 entry(
@@ -755,6 +882,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.660 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.83916 eV, gamma_N(X) = 0.333.""",
 )
 
 entry(
@@ -781,6 +912,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -3.050 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -3.39942 eV, gamma_N(X) = 0.667.""",
 )
 
 # entry(
@@ -805,6 +940,11 @@
 #         Tmin = (298.0, 'K'),
 #         Tmax = (2000.0, 'K'),
 #     ),
+#     longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+#            Based on DFT calculations by Jelena Jelic at KIT.
+#            DFT binding energy: -0.688 eV.
+#            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.86302 eV, gamma_N(X) = 0.333.
+#            The two lowest frequencies, -33.2 and 55.1 cm-1, where replaced by the 2D gas model.""",
 # )
 
 entry(
@@ -827,6 +967,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -6.750 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.00000 eV, gamma_C(X) = 1.000.""",
 )
 
 entry(
@@ -851,6 +995,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -5.910 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 0.84219 eV, gamma_C1(X) = 0.500, gamma_C2(X) = 0.500.""",
 )
 
 entry(
@@ -876,6 +1024,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -3.980 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.60024 eV, gamma_C(X) = 0.500.""",
 )
 
 entry(
@@ -902,6 +1054,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -5.590 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52567 eV, gamma_C(X) = 0.750.""",
 )
 
 entry(
@@ -925,6 +1081,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -6.240 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -1.17590 eV, gamma_C(X) = 0.750.""",
 )
 
 entry(
@@ -951,6 +1111,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.010 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 4.74337 eV, gamma_C1(X) = 0.500, gamma_C2(X) = 0.500.""",
 )
 
 entry(
@@ -976,6 +1140,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.200 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.20021 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 8.5 and 8.7 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1000,6 +1169,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -3.640 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.26541 eV, gamma_C(X) = 0.500.""",
 )
 
 entry(
@@ -1028,6 +1201,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.950 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 2.42761 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.250.""",
 )
 
 entry(
@@ -1053,6 +1230,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.770 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.08242 eV, gamma_C(X) = 0.250.""",
 )
 
 entry(
@@ -1082,6 +1263,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.219 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.21852 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 5.6 and 8.8 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1108,6 +1294,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.122 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.12206 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 3.2 and 8.1 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1132,6 +1323,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -3.340 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = -0.13303 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.333.""",
 )
 
 entry(
@@ -1156,6 +1351,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.740 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.63638 eV, gamma_C(X) = 0.500.""",
 )
 
 entry(
@@ -1181,6 +1380,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -4.060 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.00119 eV, gamma_C(X) = 0.750.""",
 )
 
 entry(
@@ -1204,6 +1407,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.480 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.89529 eV, gamma_C(X) = 0.500.""",
 )
 
 entry(
@@ -1228,6 +1435,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -4.260 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.80370 eV, gamma_C(X) = 0.750.""",
 )
 
 entry(
@@ -1255,6 +1466,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.770 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 2.29437 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.500.""",
 )
 
 entry(
@@ -1283,6 +1498,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.750 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.06163 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 18.6 and 76.6 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1309,6 +1529,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.228 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.22807 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 46.0 and 79.7 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1336,6 +1561,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.980 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.29283 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 17.2 and 75.9 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1361,6 +1591,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.184 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.18361 eV, gamma_C(X) = 0.000.""",
 )
 
 entry(
@@ -1387,6 +1621,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.890 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.19820 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 44.2 and 70.8 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1413,6 +1652,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.710 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = -0.37462 eV, gamma_C1(X) = 0.250, gamma_N2(X) = 0.667.""",
 )
 
 entry(
@@ -1440,6 +1683,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.756 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 0.75753 eV, gamma_C1(X) = 0.250, gamma_N2(X) = 0.333.""",
 )
 
 entry(
@@ -1468,6 +1715,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.879 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.87925 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 16.6 and 84.5 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1495,6 +1747,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.316 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.31650 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 16.5 and 57.9 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1520,6 +1777,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -4.100 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 0.96689 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.500.""",
 )
 
 entry(
@@ -1546,6 +1807,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.790 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -1.09643 eV, gamma_C(X) = 0.250.""",
 )
 
 entry(
@@ -1573,6 +1838,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -3.580 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.20205 eV, gamma_C(X) = 0.500.""",
 )
 
 entry(
@@ -1597,6 +1866,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.010 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.00995 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 51.9 and 72.8 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1622,6 +1896,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.650 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 2.37733 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.667.""",
 )
 
 entry(
@@ -1647,6 +1925,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.220 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52691 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 26.9 and 75.8 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1673,6 +1956,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.490 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 0.71054 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.333.""",
 )
 
 entry(
@@ -1699,6 +1986,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.670 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.70666 eV, gamma_C(X) = 0.500.
+            The two lowest frequencies, 23.1 and 87.8 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1723,6 +2015,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.210 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52049 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 17.0 and 73.1 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1748,6 +2045,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.900 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_O2 = -1.030 eV, psi = 1.99512 eV, gamma_C1(X) = 0.500, gamma_O2(X) = 0.500.""",
 )
 
 entry(
@@ -1773,4 +2074,9 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.960 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.42191 eV, gamma_C(X) = 0.500.
+            The two lowest frequencies, 46.4 and 91.5 cm-1, where replaced by the 2D gas model.""",
 )

From 15c01e140e26103e975bacb5735201ad42b1253b Mon Sep 17 00:00:00 2001
From: kblondal <katrin_blondal@brown.edu>
Date: Thu, 18 Oct 2018 17:43:13 -0400
Subject: [PATCH 02/12] Added longDesc details in adsorptionPt thermo groups
 database.

Details include DFT binding energy, linear scaling parameters, and 2D gas model comments.
---
 input/thermo/groups/adsorptionPt.py | 159 ++++++++++++++++++++++++++++
 1 file changed, 159 insertions(+)

diff --git a/input/thermo/groups/adsorptionPt.py b/input/thermo/groups/adsorptionPt.py
index 9d17489b63..8e2f68b67e 100755
--- a/input/thermo/groups/adsorptionPt.py
+++ b/input/thermo/groups/adsorptionPt.py
@@ -43,6 +43,8 @@
     ),
     shortDesc=u"""Came from H 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.
+            DFT binding energy: -0.240 eV.
+            Linear scaling parameters: ref_adatom_H = -0.240 eV, psi = 0.00000 eV, gamma_H(X) = 1.000.
 
    R
    |
@@ -67,6 +69,9 @@
     ),
     shortDesc=u"""Came from H2 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.
+            DFT binding energy: -0.054 eV.
+            Linear scaling parameters: ref_adatom_H = -0.240 eV, psi = -0.05448 eV, gamma_H(X) = 0.000.
+            The two lowest frequencies, 14.0 and 24.4 cm-1, where replaced by the 2D gas model.
 
   R-R
    :
@@ -92,6 +97,9 @@
     ),
     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.
+            DFT binding energy: -0.189 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.18932 eV, gamma_O(X) = 0.000.
+            The two lowest frequencies, 49.5 and 68.6 cm-1, where replaced by the 2D gas model.
 
  RO-R
    :
@@ -116,6 +124,8 @@
     ),
     shortDesc=u"""Came from OH 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.
+            DFT binding energy: -1.970 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -1.45958 eV, gamma_O(X) = 0.500.
 
    R
    |
@@ -144,6 +154,9 @@
     ),
     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.
+            DFT binding energy: -0.286 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.28574 eV, gamma_O(X) = 0.000.
+            The two lowest frequencies, 10.6 and 50.4 cm-1, where replaced by the 2D gas model.
 
  RO-OR
    :
@@ -169,6 +182,8 @@
     ),
     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.
+            DFT binding energy: -0.347 eV.
+            Linear scaling parameters: ref_adatom_O1 = -1.030 eV, ref_adatom_O2 = -1.030 eV, psi = 0.68107 eV, gamma_O1(X) = 0.500, gamma_O2(X) = 0.500.
 
    O--O
    |  |
@@ -194,6 +209,9 @@
     ),
     shortDesc=u"""Came from OOH 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.
+            DFT binding energy: -0.742 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.22813 eV, gamma_O(X) = 0.500.
+            The two lowest frequencies, 35.9 and 60.2 cm-1, where replaced by the 2D gas model.
 
    OR
    |
@@ -219,6 +237,8 @@
     ),
     shortDesc=u"""Came from O 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.
+            DFT binding energy: -1.030 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = 0.00000 eV, gamma_O(X) = 1.000.
 
    O
    ||
@@ -245,6 +265,9 @@
     ),
     shortDesc=u"""Came from O-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.
+            DFT binding energy: -0.698 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.18381 eV, gamma_O(X) = 0.500.
+            The two lowest frequencies, 10.3 and 64.1 cm-1, where replaced by the 2D gas model.
 
    NR2
    |
@@ -274,6 +297,9 @@
     ),
     shortDesc=u"""Came from O-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.
+            DFT binding energy: -1.370 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.85962 eV, gamma_O(X) = 0.500.
+            The two lowest frequencies, 64.2 and 66.3 cm-1, where replaced by the 2D gas model.
 
    CR3
    |
@@ -302,6 +328,8 @@
     ),
     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.
+            DFT binding energy: -0.673 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.67337 eV, gamma_N(X) = 0.000.
 
  R2N-R
     :
@@ -327,6 +355,8 @@
     ),
     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.
+            DFT binding energy: -2.030 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -2.20832 eV, gamma_N(X) = 0.333.
 
    NR2
    |
@@ -351,6 +381,11 @@
     ),
     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.
+            DFT binding energy: -3.440 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -3.79341 eV, gamma_N(X) = 0.667.
+     
+     NR
+    ||        
 ***********
 """
 )
@@ -371,6 +406,8 @@
     ),
     shortDesc=u"""Came from N triple-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.
+            DFT binding energy: 0.525 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = 0.00000 eV, gamma_N(X) = 1.000.
 
     N
    |||
@@ -398,6 +435,9 @@
     ),
     shortDesc=u"""Came from H2N-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.
+            DFT binding energy: -0.654 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.65407 eV, gamma_N(X) = 0.000.
+            The two lowest frequencies, 17.1 and 68.9 cm-1, where replaced by the 2D gas model.
 
  R2N-OR
     :
@@ -423,6 +463,9 @@
     ),
     shortDesc=u"""Came from HN-O 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.
+            DFT binding energy: -1.270 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.26632 eV, gamma_N(X) = 0.000.
+            The two lowest frequencies, 36.2 and 74.0 cm-1, where replaced by the 2D gas model.
 
   RN=O
     :
@@ -449,6 +492,8 @@
     ),
     shortDesc=u"""Came from HN-OH 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.
+            DFT binding energy: -1.370 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.54570 eV, gamma_N(X) = 0.333.
 
  R-N-OR
    |
@@ -473,6 +518,8 @@
     ),
     shortDesc=u"""Came from NO 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.
+            DFT binding energy: -1.580 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.75991 eV, gamma_N(X) = 0.333.
 
    O
    ||
@@ -500,6 +547,9 @@
     ),
     shortDesc=u"""Came from NO-h bidentate, double- and 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.
+            DFT binding energy: -1.390 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.73967 eV, gamma_N(X) = 0.667.
+            The two lowest frequencies, -19.4 and 68.0 cm-1, where replaced by the 2D gas model.
 
    N--O
   ||  |
@@ -525,6 +575,8 @@
     ),
     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.
+            DFT binding energy: -3.260 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -3.60529 eV, gamma_N(X) = 0.667.
 
    OR
    |
@@ -555,6 +607,9 @@
     ),
     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.
+            DFT binding energy: -0.977 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.97746 eV, gamma_N(X) = 0.000.
+            The two lowest frequencies, 6.9 and 79.2 cm-1, where replaced by the 2D gas model.
 
  R2N-NR2
     :
@@ -581,6 +636,8 @@
     ),
     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.
+            DFT binding energy: -0.676 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.67607 eV, gamma_N(X) = 0.000.
 
  RN=NR
    :
@@ -606,6 +663,9 @@
     ),
     shortDesc=u"""Came from NN 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.
+            DFT binding energy: -0.109 eV.
+            Linear scaling parameters: ref_adatom_N1 = 0.525 eV, ref_adatom_N2 = 0.525 eV, psi = -0.45958 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.333.
+            The two lowest frequencies, 6.3 and 24.2 cm-1, where replaced by the 2D gas model.
 
   N==N
   |  |
@@ -633,6 +693,8 @@
     ),
     shortDesc=u"""Came from HN-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.
+            DFT binding energy: -1.270 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.44545 eV, gamma_N(X) = 0.333.
 
  R-N-NR2
    |
@@ -658,6 +720,8 @@
     ),
     shortDesc=u"""Came from N-NH 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.
+            DFT binding energy: -1.060 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.23214 eV, gamma_N(X) = 0.333.
 
    NR
   ||
@@ -686,6 +750,8 @@
     ),
     shortDesc=u"""Came from N-NH2 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.
+            DFT binding energy: -2.040 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -2.38988 eV, gamma_N(X) = 0.667.
 
    NR2
    |
@@ -715,6 +781,8 @@
     ),
     shortDesc=u"""Came from HN-NH-h 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.
+            DFT binding energy: -0.982 eV.
+            Linear scaling parameters: ref_adatom_N1 = 0.525 eV, ref_adatom_N2 = 0.525 eV, psi = -1.33172 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.333.
 
  RN--NR
   |  |
@@ -743,6 +811,8 @@
     ),
     shortDesc=u"""Came from HN-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.
+            DFT binding energy: -1.850 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -2.02766 eV, gamma_N(X) = 0.333.
 
  R-N-CR3
    |
@@ -769,6 +839,8 @@
     ),
     shortDesc=u"""Came from N-CH2 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.
+            DFT binding energy: -1.660 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.83916 eV, gamma_N(X) = 0.333.    
 
    CR2
   ||
@@ -798,6 +870,8 @@
     ),
     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.
+            DFT binding energy: -3.050 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -3.39942 eV, gamma_N(X) = 0.667.
 
    CR3
    |
@@ -825,6 +899,8 @@
     ),
     shortDesc=u"""Came from ON-O 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.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.86302 eV, gamma_N(X) = 0.333.
+            The two lowest frequencies, -33.2 and 55.1 cm-1, where replaced by the 2D gas model.
 
  O-N=O
    |
@@ -848,6 +924,8 @@
     ),
     shortDesc=u"""Came from C quadruple-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.
+            DFT binding energy: -6.750 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.00000 eV, gamma_C(X) = 1.000.
 
    C
  ||||
@@ -873,6 +951,8 @@
     ),
     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.
+            DFT binding energy: -5.910 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 0.84219 eV, gamma_C1(X) = 0.500, gamma_C2(X) = 0.500.
 
   C--C
   |  |
@@ -899,6 +979,8 @@
     ),
     shortDesc=u"""Came from C-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.
+            DFT binding energy: -3.980 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.60024 eV, gamma_C(X) = 0.500.
 
    CR2
   ||
@@ -928,6 +1010,8 @@
     ),
     shortDesc=u"""Came from C-CH3 triple-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.
+            DFT binding energy: -5.590 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52567 eV, gamma_C(X) = 0.750.
 
    CR3
    |
@@ -954,6 +1038,8 @@
     ),
     shortDesc=u"""Came from CH triple-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.
+            DFT binding energy: -6.240 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -1.17590 eV, gamma_C(X) = 0.750.
 
    R
    |
@@ -983,6 +1069,8 @@
     ),
     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.
+            DFT binding energy: -2.010 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 4.74337 eV, gamma_C1(X) = 0.500, gamma_C2(X) = 0.500.
 
  R-C--C-R
   ||  ||
@@ -1008,6 +1096,8 @@
     ),
     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.
+            DFT binding energy: -3.640 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.26541 eV, gamma_C(X) = 0.500.
 
  R-C-R
   ||
@@ -1037,6 +1127,8 @@
     ),
     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.
+            DFT binding energy: -0.950 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 2.42761 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.250.
 
  R2C--CR2
    |  |
@@ -1063,6 +1155,8 @@
     ),
     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.
+            DFT binding energy: -1.770 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.08242 eV, gamma_C(X) = 0.250.
 
    CR3
    |
@@ -1093,6 +1187,9 @@
     ),
     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.
+            DFT binding energy: -0.219 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.21852 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 5.6 and 8.8 cm-1, where replaced by the 2D gas model.
 
  R3C-CR3
     :
@@ -1120,6 +1217,9 @@
     ),
     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.
+            DFT binding energy: -0.122 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.12206 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 3.2 and 8.1 cm-1, where replaced by the 2D gas model.
 
   R3C-R
      :
@@ -1145,6 +1245,8 @@
     ),
     shortDesc=u"""Came from CN bidentate, double- and 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.
+            DFT binding energy: -3.340 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = -0.13303 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.333.
 
   C==N
  ||  |
@@ -1170,6 +1272,8 @@
     ),
     shortDesc=u"""Came from CNH 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.
+            DFT binding energy: -1.740 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.63638 eV, gamma_C(X) = 0.500.
 
     NR
    ||
@@ -1198,6 +1302,8 @@
     ),
     shortDesc=u"""Came from CNH2 triple-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.
+            DFT binding energy: -4.060 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.00119 eV, gamma_C(X) = 0.750.
 
    NR2
    |
@@ -1224,6 +1330,8 @@
     ),
     shortDesc=u"""Came from CO-f 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.
+            DFT binding energy: -1.480 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.89529 eV, gamma_C(X) = 0.500.
 
    O
   ||
@@ -1251,6 +1359,8 @@
     ),
     shortDesc=u"""Came from COH triple-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.
+            DFT binding energy: -4.260 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.80370 eV, gamma_C(X) = 0.750.
 
    OR
    |
@@ -1281,6 +1391,8 @@
     ),
     shortDesc=u"""Came from H2C-CH bidentate, single- and 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.
+            DFT binding energy: -2.770 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 2.29437 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.500.
 
  R2C--CR
    |  ||
@@ -1310,6 +1422,9 @@
     ),
     shortDesc=u"""Came from H2C-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.
+            DFT binding energy: -1.750 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.06163 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 18.6 and 76.6 cm-1, where replaced by the 2D gas model.
 
    R
    |
@@ -1339,6 +1454,9 @@
     ),
     shortDesc=u"""Came from H2C-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.
+            DFT binding energy: -0.228 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.22807 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 46.0 and 79.7 cm-1, where replaced by the 2D gas model.
 
  R2C=NR
     :
@@ -1367,6 +1485,9 @@
     ),
     shortDesc=u"""Came from H2C-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.
+            DFT binding energy: -1.980 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.29283 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 17.2 and 75.9 cm-1, where replaced by the 2D gas model.
 
    R
    |
@@ -1395,6 +1516,8 @@
     ),
     shortDesc=u"""Came from H2C-O 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.
+            DFT binding energy: -0.184 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.18361 eV, gamma_C(X) = 0.000.
 
  R2C=O
     :
@@ -1422,6 +1545,9 @@
     ),
     shortDesc=u"""Came from H2C-OH 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.
+            DFT binding energy: -1.890 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.19820 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 44.2 and 70.8 cm-1, where replaced by the 2D gas model.
 
     R
     |
@@ -1453,6 +1579,9 @@
     ),
     shortDesc=u"""Came from H3C-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.
+            DFT binding energy: -0.879 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.87925 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 16.6 and 84.5 cm-1, where replaced by the 2D gas model.
 
  R3C-NR2
     :
@@ -1481,6 +1610,9 @@
     ),
     shortDesc=u"""Came from H3C-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.
+            DFT binding energy: -0.316 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.31650 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 16.5 and 57.9 cm-1, where replaced by the 2D gas model.
 
  R3C-OR
     :
@@ -1507,6 +1639,8 @@
     ),
     shortDesc=u"""Came from HC-C bidentate, single- and 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.
+            DFT binding energy: -4.100 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 0.96689 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.500.
 
  RC--C
   |  ||
@@ -1534,6 +1668,8 @@
     ),
     shortDesc=u"""Came from HC-CH2 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.
+            DFT binding energy: -2.790 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -1.09643 eV, gamma_C(X) = 0.250.
 
    CR2
   ||
@@ -1564,6 +1700,8 @@
     ),
     shortDesc=u"""Came from HC-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.
+            DFT binding energy: -3.580 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.20205 eV, gamma_C(X) = 0.500.
 
    CR3
    |
@@ -1591,6 +1729,9 @@
     ),
     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.
+            DFT binding energy: -0.010 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.00995 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 51.9 and 72.8 cm-1, where replaced by the 2D gas model.
 
  RC#N
    :
@@ -1617,6 +1758,8 @@
     ),
     shortDesc=u"""Came from HCN-h 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.
+            DFT binding energy: -0.650 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 2.37733 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.667.
 
   R
   |
@@ -1645,6 +1788,9 @@
     ),
     shortDesc=u"""Came from HCNH 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.
+            DFT binding energy: -2.220 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52691 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 26.9 and 75.8 cm-1, where replaced by the 2D gas model.
 
    NR
   ||
@@ -1674,6 +1820,8 @@
     ),
     shortDesc=u"""Came from HCNH-h bidentate, double- and 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.
+            DFT binding energy: -2.490 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 0.71054 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.333.
 
  RC--NR
  ||  |
@@ -1701,6 +1849,9 @@
     ),
     shortDesc=u"""Came from HCNH2 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.
+            DFT binding energy: -2.670 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.70666 eV, gamma_C(X) = 0.500.
+            The two lowest frequencies, 23.1 and 87.8 cm-1, where replaced by the 2D gas model.
 
    NR2
    |
@@ -1728,6 +1879,9 @@
     ),
     shortDesc=u"""Came from HCO 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.
+            DFT binding energy: -2.210 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52049 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 17.0 and 73.1 cm-1, where replaced by the 2D gas model.
 
    R
    |
@@ -1756,6 +1910,8 @@
     ),
     shortDesc=u"""Came from HCO-h bidentate, double- and 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.
+            DFT binding energy: -1.900 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_O2 = -1.030 eV, psi = 1.99512 eV, gamma_C1(X) = 0.500, gamma_O2(X) = 0.500.
 
   R
   |
@@ -1784,6 +1940,9 @@
     ),
     shortDesc=u"""Came from HCOH 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.
+            DFT binding energy: -2.960 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.42191 eV, gamma_C(X) = 0.500.
+            The two lowest frequencies, 46.4 and 91.5 cm-1, where replaced by the 2D gas model.
 
    OR
    |

From fc08951b9fce231fcc957b6c604650d35a4eed98 Mon Sep 17 00:00:00 2001
From: kblondal <katrin_blondal@brown.edu>
Date: Thu, 18 Oct 2018 19:06:37 -0400
Subject: [PATCH 03/12] Added four species to adsorptionPt thermo groups
 database.

Added four species that were accidentally left out (entries with indices 84-87).
Added their labels in the tree.
---
 input/thermo/groups/adsorptionPt.py | 121 ++++++++++++++++++++++++++++
 1 file changed, 121 insertions(+)

diff --git a/input/thermo/groups/adsorptionPt.py b/input/thermo/groups/adsorptionPt.py
index 8e2f68b67e..69d7f1e2f4 100755
--- a/input/thermo/groups/adsorptionPt.py
+++ b/input/thermo/groups/adsorptionPt.py
@@ -2193,6 +2193,123 @@
     longDesc=u"""Parent of (RN=O)* and (RN=NR)*. Should it be an average?"""
 )
 
+entry(
+    index = 84,
+    label = "N-*RN=*",
+    group =
+"""
+1 X  u0 p0 c0 {2,S} {3,S}
+2 X  u0 p0 c0 {1,S} {4,D}
+3 N  u0 p1 c0 {1,S} {4,S} {5,S}
+4 R  u0 p1 c0 {2,D} {3,S}
+5 R  u0 p0 c0 {3,S}
+""",
+    thermo=ThermoData(
+        Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'),
+        Cpdata=([1.02, 2.47, 3.30, 3.77, 4.18, 4.32, 4.49], 'cal/(mol*K)'),
+        H298=(-30.55, 'kcal/mol'),
+        S298=(-45.85, 'cal/(mol*K)'),
+    ),
+    shortDesc=u"""Came from HN-N-h bidentate, single- and 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.
+            DFT binding energy: -1.280 eV.
+            Linear scaling parameters: ref_adatom_N1 = 0.525 eV, ref_adatom_N2 = 0.525 eV, psi = -1.80538 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.667.
+
+ RN--N
+  |  |
+***********
+"""
+)
+
+entry(
+    index = 85,
+    label = "(CRCR)*",
+    group =
+"""
+1 X  u0 p0 c0
+2 C  u0 p0 c0 {3,T} {4,S}
+3 C  u0 p0 c0 {2,T} {5,S}
+4 R  u0 p0 c0 {2,S}
+5 R  u0 p0 c0 {3,S}
+""",
+    thermo=ThermoData(
+        Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'),
+        Cpdata=([1.26, 1.67, 1.92, 2.07, 2.24, 2.32, 2.39], 'cal/(mol*K)'),
+        H298=(-4.70, 'kcal/mol'),
+        S298=(-10.33, 'cal/(mol*K)'),
+    ),
+    shortDesc=u"""Came from CH-CH 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.
+            DFT binding energy: -0.200 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.20021 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 8.5 and 8.7 cm-1, where replaced by the 2D gas model.
+
+  RC#CR
+    :
+***********
+"""
+)
+
+entry(
+    index = 86,
+    label = "C-*R2N=*",
+    group =
+"""
+1 X  u0 p0 c0 {2,S} {3,S}
+2 X  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 R  u0 p0 c0 {3,S}
+6 R  u0 p0 c0 {3,S}
+""",
+    thermo=ThermoData(
+        Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'),
+        Cpdata=([1.24, 2.62, 3.42, 3.88, 4.29, 4.45, 4.62], 'cal/(mol*K)'),
+        H298=(-40.44, 'kcal/mol'),
+        S298=(-47.12, 'cal/(mol*K)'),
+    ),
+    shortDesc=u"""Came from H2CN-h bidentate, single- and 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.
+            DFT binding energy: -1.710 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = -0.37462 eV, gamma_C1(X) = 0.250, gamma_N2(X) = 0.667.
+
+ R2C--N
+   |  ||
+***********
+"""
+)
+
+entry(
+    index = 87,
+    label = "C-*R2N-*R",
+    group =
+"""
+1 X  u0 p0 c0 {2,S} {3,S}
+2 X  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 R  u0 p0 c0 {3,S}
+6 R  u0 p0 c0 {3,S}
+7 R  u0 p0 c0 {4,S}
+""",
+    thermo=ThermoData(
+        Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'),
+        Cpdata=([1.73, 3.68, 4.62, 5.04, 5.26, 5.25, 5.10], 'cal/(mol*K)'),
+        H298=(-10.85, 'kcal/mol'),
+        S298=(-47.43, 'cal/(mol*K)'),
+    ),
+    shortDesc=u"""Came from H2CNH-h 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.
+            DFT binding energy: -0.756 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 0.75753 eV, gamma_C1(X) = 0.250, gamma_N2(X) = 0.333.
+
+ R2C--NR
+   |  |
+***********
+"""
+)
+
+
 tree(
 """
 L1: R*
@@ -2204,6 +2321,8 @@
             L4: C-*R2C=*R
             L4: C-*RC=*
         L3: C*N*
+            L4: C-*R2N=*
+            L4: C-*R2N-*R
             L4: C=*N-*
             L4: C=*RN=*
             L4: C=*RN-*R
@@ -2212,6 +2331,7 @@
         L3: N*N*
             L4: N-*N-*
             L4: N-*RN-*R
+            L4: N-*RN=*
         L3: N*O*
             L4: N=*O-*
         L3: O*O*
@@ -2264,6 +2384,7 @@
             L4: (CR2O)*
         L3: (CR2)*
             L4: (CRN)*
+            L4: (CRCR)*
         L3: (NR3)*
             L4: (NR2CR3)*
             L4: (NR2NR2)*

From 8409fb22d97289339c946ab6f1d28248bc4b05b0 Mon Sep 17 00:00:00 2001
From: kblondal <katrin_blondal@brown.edu>
Date: Thu, 18 Oct 2018 16:30:55 -0400
Subject: [PATCH 04/12] Added longDesc containing authors, DFT binding energy,
 linear scaling parameters and 2D gas model comments.

---
 input/thermo/libraries/surfaceThermoPt.py | 306 ++++++++++++++++++++++
 1 file changed, 306 insertions(+)

diff --git a/input/thermo/libraries/surfaceThermoPt.py b/input/thermo/libraries/surfaceThermoPt.py
index 89fd413991..837682a332 100755
--- a/input/thermo/libraries/surfaceThermoPt.py
+++ b/input/thermo/libraries/surfaceThermoPt.py
@@ -45,6 +45,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.240 eV.
+            Linear scaling parameters: ref_adatom_H = -0.240 eV, psi = 0.00000 eV, gamma_H(X) = 1.000.""",
 )
 
 entry(
@@ -68,6 +72,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.054 eV.
+            Linear scaling parameters: ref_adatom_H = -0.240 eV, psi = -0.05448 eV, gamma_H(X) = 0.000.
+            The two lowest frequencies, 14.0 and 24.4 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -92,6 +101,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.189 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.18932 eV, gamma_O(X) = 0.000.
+            The two lowest frequencies, 49.5 and 68.6 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -115,6 +129,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.970 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -1.45958 eV, gamma_O(X) = 0.500.""",
 )
 
 entry(
@@ -140,6 +158,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.286 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.28574 eV, gamma_O(X) = 0.000.
+            The two lowest frequencies, 10.6 and 50.4 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -164,6 +187,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.347 eV.
+            Linear scaling parameters: ref_adatom_O1 = -1.030 eV, ref_adatom_O2 = -1.030 eV, psi = 0.68107 eV, gamma_O1(X) = 0.500, gamma_O2(X) = 0.500.""",
 )
 
 entry(
@@ -188,6 +215,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.742 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.22813 eV, gamma_O(X) = 0.500.
+            The two lowest frequencies, 35.9 and 60.2 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -210,6 +242,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.030 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = 0.00000 eV, gamma_O(X) = 1.000.""",
 )
 
 entry(
@@ -235,6 +271,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.698 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.18381 eV, gamma_O(X) = 0.500.
+            The two lowest frequencies, 10.3 and 64.1 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -261,6 +302,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.370 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.85962 eV, gamma_O(X) = 0.500.
+            The two lowest frequencies, 64.2 and 66.3 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -286,6 +332,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.673 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.67337 eV, gamma_N(X) = 0.000.""",
 )
 
 entry(
@@ -310,6 +360,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.030 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -2.20832 eV, gamma_N(X) = 0.333.""",
 )
 
 entry(
@@ -333,6 +387,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -3.440 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -3.79341 eV, gamma_N(X) = 0.667.""",
 )
 
 entry(
@@ -355,6 +413,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: 0.525 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = 0.00000 eV, gamma_N(X) = 1.000.""",
 )
 
 entry(
@@ -381,6 +443,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.654 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.65407 eV, gamma_N(X) = 0.000.
+            The two lowest frequencies, 17.1 and 68.9 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -405,6 +472,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.270 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.26632 eV, gamma_N(X) = 0.000.
+            The two lowest frequencies, 36.2 and 74.0 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -430,6 +502,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.370 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.54570 eV, gamma_N(X) = 0.333.""",
 )
 
 entry(
@@ -453,6 +529,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.580 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.75991 eV, gamma_N(X) = 0.333.""",
 )
 
 entry(
@@ -477,6 +557,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.390 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.73967 eV, gamma_N(X) = 0.667.
+            The two lowest frequencies, -19.4 and 68.0 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -501,6 +586,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -3.260 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -3.60529 eV, gamma_N(X) = 0.667.""",
 )
 
 entry(
@@ -528,6 +617,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.977 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.97746 eV, gamma_N(X) = 0.000.
+            The two lowest frequencies, 6.9 and 79.2 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -553,6 +647,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.676 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.67607 eV, gamma_N(X) = 0.000.""",
 )
 
 entry(
@@ -577,6 +675,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.109 eV.
+            Linear scaling parameters: ref_adatom_N1 = 0.525 eV, ref_adatom_N2 = 0.525 eV, psi = -0.45958 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.333.
+            The two lowest frequencies, 6.3 and 24.2 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -603,6 +706,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.270 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.44545 eV, gamma_N(X) = 0.333.""",
 )
 
 entry(
@@ -627,6 +734,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.060 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.23214 eV, gamma_N(X) = 0.333.""",
 )
 
 entry(
@@ -652,6 +763,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.040 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -2.38988 eV, gamma_N(X) = 0.667.""",
 )
 
 entry(
@@ -678,6 +793,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.982 eV.
+            Linear scaling parameters: ref_adatom_N1 = 0.525 eV, ref_adatom_N2 = 0.525 eV, psi = -1.33172 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.333.""",
 )
 
 entry(
@@ -703,6 +822,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.280 eV.
+            Linear scaling parameters: ref_adatom_N1 = 0.525 eV, ref_adatom_N2 = 0.525 eV, psi = -1.80538 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.667.""",
 )
 
 entry(
@@ -730,6 +853,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.850 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -2.02766 eV, gamma_N(X) = 0.333.""",
 )
 
 entry(
@@ -755,6 +882,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.660 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.83916 eV, gamma_N(X) = 0.333.""",
 )
 
 entry(
@@ -781,6 +912,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -3.050 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -3.39942 eV, gamma_N(X) = 0.667.""",
 )
 
 # entry(
@@ -805,6 +940,11 @@
 #         Tmin = (298.0, 'K'),
 #         Tmax = (2000.0, 'K'),
 #     ),
+#     longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+#            Based on DFT calculations by Jelena Jelic at KIT.
+#            DFT binding energy: -0.688 eV.
+#            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.86302 eV, gamma_N(X) = 0.333.
+#            The two lowest frequencies, -33.2 and 55.1 cm-1, where replaced by the 2D gas model.""",
 # )
 
 entry(
@@ -827,6 +967,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -6.750 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.00000 eV, gamma_C(X) = 1.000.""",
 )
 
 entry(
@@ -851,6 +995,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -5.910 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 0.84219 eV, gamma_C1(X) = 0.500, gamma_C2(X) = 0.500.""",
 )
 
 entry(
@@ -876,6 +1024,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -3.980 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.60024 eV, gamma_C(X) = 0.500.""",
 )
 
 entry(
@@ -902,6 +1054,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -5.590 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52567 eV, gamma_C(X) = 0.750.""",
 )
 
 entry(
@@ -925,6 +1081,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -6.240 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -1.17590 eV, gamma_C(X) = 0.750.""",
 )
 
 entry(
@@ -951,6 +1111,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.010 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 4.74337 eV, gamma_C1(X) = 0.500, gamma_C2(X) = 0.500.""",
 )
 
 entry(
@@ -976,6 +1140,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.200 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.20021 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 8.5 and 8.7 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1000,6 +1169,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -3.640 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.26541 eV, gamma_C(X) = 0.500.""",
 )
 
 entry(
@@ -1028,6 +1201,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.950 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 2.42761 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.250.""",
 )
 
 entry(
@@ -1053,6 +1230,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.770 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.08242 eV, gamma_C(X) = 0.250.""",
 )
 
 entry(
@@ -1082,6 +1263,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.219 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.21852 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 5.6 and 8.8 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1108,6 +1294,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.122 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.12206 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 3.2 and 8.1 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1132,6 +1323,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -3.340 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = -0.13303 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.333.""",
 )
 
 entry(
@@ -1156,6 +1351,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.740 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.63638 eV, gamma_C(X) = 0.500.""",
 )
 
 entry(
@@ -1181,6 +1380,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -4.060 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.00119 eV, gamma_C(X) = 0.750.""",
 )
 
 entry(
@@ -1204,6 +1407,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.480 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.89529 eV, gamma_C(X) = 0.500.""",
 )
 
 entry(
@@ -1228,6 +1435,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -4.260 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.80370 eV, gamma_C(X) = 0.750.""",
 )
 
 entry(
@@ -1255,6 +1466,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.770 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 2.29437 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.500.""",
 )
 
 entry(
@@ -1283,6 +1498,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.750 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.06163 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 18.6 and 76.6 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1309,6 +1529,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.228 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.22807 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 46.0 and 79.7 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1336,6 +1561,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.980 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.29283 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 17.2 and 75.9 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1361,6 +1591,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.184 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.18361 eV, gamma_C(X) = 0.000.""",
 )
 
 entry(
@@ -1387,6 +1621,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.890 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.19820 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 44.2 and 70.8 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1413,6 +1652,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.710 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = -0.37462 eV, gamma_C1(X) = 0.250, gamma_N2(X) = 0.667.""",
 )
 
 entry(
@@ -1440,6 +1683,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.756 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 0.75753 eV, gamma_C1(X) = 0.250, gamma_N2(X) = 0.333.""",
 )
 
 entry(
@@ -1468,6 +1715,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.879 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.87925 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 16.6 and 84.5 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1495,6 +1747,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.316 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.31650 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 16.5 and 57.9 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1520,6 +1777,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -4.100 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 0.96689 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.500.""",
 )
 
 entry(
@@ -1546,6 +1807,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.790 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -1.09643 eV, gamma_C(X) = 0.250.""",
 )
 
 entry(
@@ -1573,6 +1838,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -3.580 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.20205 eV, gamma_C(X) = 0.500.""",
 )
 
 entry(
@@ -1597,6 +1866,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.010 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.00995 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 51.9 and 72.8 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1622,6 +1896,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -0.650 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 2.37733 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.667.""",
 )
 
 entry(
@@ -1647,6 +1925,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.220 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52691 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 26.9 and 75.8 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1673,6 +1956,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.490 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 0.71054 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.333.""",
 )
 
 entry(
@@ -1699,6 +1986,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.670 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.70666 eV, gamma_C(X) = 0.500.
+            The two lowest frequencies, 23.1 and 87.8 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1723,6 +2015,11 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.210 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52049 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 17.0 and 73.1 cm-1, where replaced by the 2D gas model.""",
 )
 
 entry(
@@ -1748,6 +2045,10 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -1.900 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_O2 = -1.030 eV, psi = 1.99512 eV, gamma_C1(X) = 0.500, gamma_O2(X) = 0.500.""",
 )
 
 entry(
@@ -1773,4 +2074,9 @@
         Tmin = (298.0, 'K'),
         Tmax = (2000.0, 'K'),
     ),
+    longDesc = u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (file: compute_NASA_for_Pt-adsorbates.ipynb). 
+            Based on DFT calculations by Jelena Jelic at KIT.
+            DFT binding energy: -2.960 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.42191 eV, gamma_C(X) = 0.500.
+            The two lowest frequencies, 46.4 and 91.5 cm-1, where replaced by the 2D gas model.""",
 )

From de3c15baa4ca2d338a7ea7d50424e12f9214c7b7 Mon Sep 17 00:00:00 2001
From: kblondal <katrin_blondal@brown.edu>
Date: Thu, 18 Oct 2018 17:43:13 -0400
Subject: [PATCH 05/12] Added DFT binding energy, linear scaling parameters and
 2D gas model comments in longDesc.

---
 input/thermo/groups/adsorptionPt.py | 159 ++++++++++++++++++++++++++++
 1 file changed, 159 insertions(+)

diff --git a/input/thermo/groups/adsorptionPt.py b/input/thermo/groups/adsorptionPt.py
index 9d17489b63..8e2f68b67e 100755
--- a/input/thermo/groups/adsorptionPt.py
+++ b/input/thermo/groups/adsorptionPt.py
@@ -43,6 +43,8 @@
     ),
     shortDesc=u"""Came from H 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.
+            DFT binding energy: -0.240 eV.
+            Linear scaling parameters: ref_adatom_H = -0.240 eV, psi = 0.00000 eV, gamma_H(X) = 1.000.
 
    R
    |
@@ -67,6 +69,9 @@
     ),
     shortDesc=u"""Came from H2 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.
+            DFT binding energy: -0.054 eV.
+            Linear scaling parameters: ref_adatom_H = -0.240 eV, psi = -0.05448 eV, gamma_H(X) = 0.000.
+            The two lowest frequencies, 14.0 and 24.4 cm-1, where replaced by the 2D gas model.
 
   R-R
    :
@@ -92,6 +97,9 @@
     ),
     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.
+            DFT binding energy: -0.189 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.18932 eV, gamma_O(X) = 0.000.
+            The two lowest frequencies, 49.5 and 68.6 cm-1, where replaced by the 2D gas model.
 
  RO-R
    :
@@ -116,6 +124,8 @@
     ),
     shortDesc=u"""Came from OH 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.
+            DFT binding energy: -1.970 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -1.45958 eV, gamma_O(X) = 0.500.
 
    R
    |
@@ -144,6 +154,9 @@
     ),
     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.
+            DFT binding energy: -0.286 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.28574 eV, gamma_O(X) = 0.000.
+            The two lowest frequencies, 10.6 and 50.4 cm-1, where replaced by the 2D gas model.
 
  RO-OR
    :
@@ -169,6 +182,8 @@
     ),
     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.
+            DFT binding energy: -0.347 eV.
+            Linear scaling parameters: ref_adatom_O1 = -1.030 eV, ref_adatom_O2 = -1.030 eV, psi = 0.68107 eV, gamma_O1(X) = 0.500, gamma_O2(X) = 0.500.
 
    O--O
    |  |
@@ -194,6 +209,9 @@
     ),
     shortDesc=u"""Came from OOH 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.
+            DFT binding energy: -0.742 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.22813 eV, gamma_O(X) = 0.500.
+            The two lowest frequencies, 35.9 and 60.2 cm-1, where replaced by the 2D gas model.
 
    OR
    |
@@ -219,6 +237,8 @@
     ),
     shortDesc=u"""Came from O 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.
+            DFT binding energy: -1.030 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = 0.00000 eV, gamma_O(X) = 1.000.
 
    O
    ||
@@ -245,6 +265,9 @@
     ),
     shortDesc=u"""Came from O-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.
+            DFT binding energy: -0.698 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.18381 eV, gamma_O(X) = 0.500.
+            The two lowest frequencies, 10.3 and 64.1 cm-1, where replaced by the 2D gas model.
 
    NR2
    |
@@ -274,6 +297,9 @@
     ),
     shortDesc=u"""Came from O-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.
+            DFT binding energy: -1.370 eV.
+            Linear scaling parameters: ref_adatom_O = -1.030 eV, psi = -0.85962 eV, gamma_O(X) = 0.500.
+            The two lowest frequencies, 64.2 and 66.3 cm-1, where replaced by the 2D gas model.
 
    CR3
    |
@@ -302,6 +328,8 @@
     ),
     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.
+            DFT binding energy: -0.673 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.67337 eV, gamma_N(X) = 0.000.
 
  R2N-R
     :
@@ -327,6 +355,8 @@
     ),
     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.
+            DFT binding energy: -2.030 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -2.20832 eV, gamma_N(X) = 0.333.
 
    NR2
    |
@@ -351,6 +381,11 @@
     ),
     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.
+            DFT binding energy: -3.440 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -3.79341 eV, gamma_N(X) = 0.667.
+     
+     NR
+    ||        
 ***********
 """
 )
@@ -371,6 +406,8 @@
     ),
     shortDesc=u"""Came from N triple-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.
+            DFT binding energy: 0.525 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = 0.00000 eV, gamma_N(X) = 1.000.
 
     N
    |||
@@ -398,6 +435,9 @@
     ),
     shortDesc=u"""Came from H2N-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.
+            DFT binding energy: -0.654 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.65407 eV, gamma_N(X) = 0.000.
+            The two lowest frequencies, 17.1 and 68.9 cm-1, where replaced by the 2D gas model.
 
  R2N-OR
     :
@@ -423,6 +463,9 @@
     ),
     shortDesc=u"""Came from HN-O 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.
+            DFT binding energy: -1.270 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.26632 eV, gamma_N(X) = 0.000.
+            The two lowest frequencies, 36.2 and 74.0 cm-1, where replaced by the 2D gas model.
 
   RN=O
     :
@@ -449,6 +492,8 @@
     ),
     shortDesc=u"""Came from HN-OH 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.
+            DFT binding energy: -1.370 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.54570 eV, gamma_N(X) = 0.333.
 
  R-N-OR
    |
@@ -473,6 +518,8 @@
     ),
     shortDesc=u"""Came from NO 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.
+            DFT binding energy: -1.580 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.75991 eV, gamma_N(X) = 0.333.
 
    O
    ||
@@ -500,6 +547,9 @@
     ),
     shortDesc=u"""Came from NO-h bidentate, double- and 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.
+            DFT binding energy: -1.390 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.73967 eV, gamma_N(X) = 0.667.
+            The two lowest frequencies, -19.4 and 68.0 cm-1, where replaced by the 2D gas model.
 
    N--O
   ||  |
@@ -525,6 +575,8 @@
     ),
     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.
+            DFT binding energy: -3.260 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -3.60529 eV, gamma_N(X) = 0.667.
 
    OR
    |
@@ -555,6 +607,9 @@
     ),
     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.
+            DFT binding energy: -0.977 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.97746 eV, gamma_N(X) = 0.000.
+            The two lowest frequencies, 6.9 and 79.2 cm-1, where replaced by the 2D gas model.
 
  R2N-NR2
     :
@@ -581,6 +636,8 @@
     ),
     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.
+            DFT binding energy: -0.676 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.67607 eV, gamma_N(X) = 0.000.
 
  RN=NR
    :
@@ -606,6 +663,9 @@
     ),
     shortDesc=u"""Came from NN 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.
+            DFT binding energy: -0.109 eV.
+            Linear scaling parameters: ref_adatom_N1 = 0.525 eV, ref_adatom_N2 = 0.525 eV, psi = -0.45958 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.333.
+            The two lowest frequencies, 6.3 and 24.2 cm-1, where replaced by the 2D gas model.
 
   N==N
   |  |
@@ -633,6 +693,8 @@
     ),
     shortDesc=u"""Came from HN-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.
+            DFT binding energy: -1.270 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.44545 eV, gamma_N(X) = 0.333.
 
  R-N-NR2
    |
@@ -658,6 +720,8 @@
     ),
     shortDesc=u"""Came from N-NH 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.
+            DFT binding energy: -1.060 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.23214 eV, gamma_N(X) = 0.333.
 
    NR
   ||
@@ -686,6 +750,8 @@
     ),
     shortDesc=u"""Came from N-NH2 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.
+            DFT binding energy: -2.040 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -2.38988 eV, gamma_N(X) = 0.667.
 
    NR2
    |
@@ -715,6 +781,8 @@
     ),
     shortDesc=u"""Came from HN-NH-h 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.
+            DFT binding energy: -0.982 eV.
+            Linear scaling parameters: ref_adatom_N1 = 0.525 eV, ref_adatom_N2 = 0.525 eV, psi = -1.33172 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.333.
 
  RN--NR
   |  |
@@ -743,6 +811,8 @@
     ),
     shortDesc=u"""Came from HN-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.
+            DFT binding energy: -1.850 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -2.02766 eV, gamma_N(X) = 0.333.
 
  R-N-CR3
    |
@@ -769,6 +839,8 @@
     ),
     shortDesc=u"""Came from N-CH2 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.
+            DFT binding energy: -1.660 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -1.83916 eV, gamma_N(X) = 0.333.    
 
    CR2
   ||
@@ -798,6 +870,8 @@
     ),
     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.
+            DFT binding energy: -3.050 eV.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -3.39942 eV, gamma_N(X) = 0.667.
 
    CR3
    |
@@ -825,6 +899,8 @@
     ),
     shortDesc=u"""Came from ON-O 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.
+            Linear scaling parameters: ref_adatom_N = 0.525 eV, psi = -0.86302 eV, gamma_N(X) = 0.333.
+            The two lowest frequencies, -33.2 and 55.1 cm-1, where replaced by the 2D gas model.
 
  O-N=O
    |
@@ -848,6 +924,8 @@
     ),
     shortDesc=u"""Came from C quadruple-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.
+            DFT binding energy: -6.750 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.00000 eV, gamma_C(X) = 1.000.
 
    C
  ||||
@@ -873,6 +951,8 @@
     ),
     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.
+            DFT binding energy: -5.910 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 0.84219 eV, gamma_C1(X) = 0.500, gamma_C2(X) = 0.500.
 
   C--C
   |  |
@@ -899,6 +979,8 @@
     ),
     shortDesc=u"""Came from C-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.
+            DFT binding energy: -3.980 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.60024 eV, gamma_C(X) = 0.500.
 
    CR2
   ||
@@ -928,6 +1010,8 @@
     ),
     shortDesc=u"""Came from C-CH3 triple-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.
+            DFT binding energy: -5.590 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52567 eV, gamma_C(X) = 0.750.
 
    CR3
    |
@@ -954,6 +1038,8 @@
     ),
     shortDesc=u"""Came from CH triple-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.
+            DFT binding energy: -6.240 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -1.17590 eV, gamma_C(X) = 0.750.
 
    R
    |
@@ -983,6 +1069,8 @@
     ),
     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.
+            DFT binding energy: -2.010 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 4.74337 eV, gamma_C1(X) = 0.500, gamma_C2(X) = 0.500.
 
  R-C--C-R
   ||  ||
@@ -1008,6 +1096,8 @@
     ),
     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.
+            DFT binding energy: -3.640 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.26541 eV, gamma_C(X) = 0.500.
 
  R-C-R
   ||
@@ -1037,6 +1127,8 @@
     ),
     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.
+            DFT binding energy: -0.950 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 2.42761 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.250.
 
  R2C--CR2
    |  |
@@ -1063,6 +1155,8 @@
     ),
     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.
+            DFT binding energy: -1.770 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.08242 eV, gamma_C(X) = 0.250.
 
    CR3
    |
@@ -1093,6 +1187,9 @@
     ),
     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.
+            DFT binding energy: -0.219 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.21852 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 5.6 and 8.8 cm-1, where replaced by the 2D gas model.
 
  R3C-CR3
     :
@@ -1120,6 +1217,9 @@
     ),
     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.
+            DFT binding energy: -0.122 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.12206 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 3.2 and 8.1 cm-1, where replaced by the 2D gas model.
 
   R3C-R
      :
@@ -1145,6 +1245,8 @@
     ),
     shortDesc=u"""Came from CN bidentate, double- and 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.
+            DFT binding energy: -3.340 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = -0.13303 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.333.
 
   C==N
  ||  |
@@ -1170,6 +1272,8 @@
     ),
     shortDesc=u"""Came from CNH 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.
+            DFT binding energy: -1.740 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.63638 eV, gamma_C(X) = 0.500.
 
     NR
    ||
@@ -1198,6 +1302,8 @@
     ),
     shortDesc=u"""Came from CNH2 triple-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.
+            DFT binding energy: -4.060 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.00119 eV, gamma_C(X) = 0.750.
 
    NR2
    |
@@ -1224,6 +1330,8 @@
     ),
     shortDesc=u"""Came from CO-f 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.
+            DFT binding energy: -1.480 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 1.89529 eV, gamma_C(X) = 0.500.
 
    O
   ||
@@ -1251,6 +1359,8 @@
     ),
     shortDesc=u"""Came from COH triple-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.
+            DFT binding energy: -4.260 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.80370 eV, gamma_C(X) = 0.750.
 
    OR
    |
@@ -1281,6 +1391,8 @@
     ),
     shortDesc=u"""Came from H2C-CH bidentate, single- and 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.
+            DFT binding energy: -2.770 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 2.29437 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.500.
 
  R2C--CR
    |  ||
@@ -1310,6 +1422,9 @@
     ),
     shortDesc=u"""Came from H2C-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.
+            DFT binding energy: -1.750 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.06163 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 18.6 and 76.6 cm-1, where replaced by the 2D gas model.
 
    R
    |
@@ -1339,6 +1454,9 @@
     ),
     shortDesc=u"""Came from H2C-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.
+            DFT binding energy: -0.228 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.22807 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 46.0 and 79.7 cm-1, where replaced by the 2D gas model.
 
  R2C=NR
     :
@@ -1367,6 +1485,9 @@
     ),
     shortDesc=u"""Came from H2C-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.
+            DFT binding energy: -1.980 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.29283 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 17.2 and 75.9 cm-1, where replaced by the 2D gas model.
 
    R
    |
@@ -1395,6 +1516,8 @@
     ),
     shortDesc=u"""Came from H2C-O 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.
+            DFT binding energy: -0.184 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.18361 eV, gamma_C(X) = 0.000.
 
  R2C=O
     :
@@ -1422,6 +1545,9 @@
     ),
     shortDesc=u"""Came from H2C-OH 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.
+            DFT binding energy: -1.890 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.19820 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 44.2 and 70.8 cm-1, where replaced by the 2D gas model.
 
     R
     |
@@ -1453,6 +1579,9 @@
     ),
     shortDesc=u"""Came from H3C-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.
+            DFT binding energy: -0.879 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.87925 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 16.6 and 84.5 cm-1, where replaced by the 2D gas model.
 
  R3C-NR2
     :
@@ -1481,6 +1610,9 @@
     ),
     shortDesc=u"""Came from H3C-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.
+            DFT binding energy: -0.316 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.31650 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 16.5 and 57.9 cm-1, where replaced by the 2D gas model.
 
  R3C-OR
     :
@@ -1507,6 +1639,8 @@
     ),
     shortDesc=u"""Came from HC-C bidentate, single- and 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.
+            DFT binding energy: -4.100 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_C2 = -6.750 eV, psi = 0.96689 eV, gamma_C1(X) = 0.250, gamma_C2(X) = 0.500.
 
  RC--C
   |  ||
@@ -1534,6 +1668,8 @@
     ),
     shortDesc=u"""Came from HC-CH2 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.
+            DFT binding energy: -2.790 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -1.09643 eV, gamma_C(X) = 0.250.
 
    CR2
   ||
@@ -1564,6 +1700,8 @@
     ),
     shortDesc=u"""Came from HC-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.
+            DFT binding energy: -3.580 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.20205 eV, gamma_C(X) = 0.500.
 
    CR3
    |
@@ -1591,6 +1729,9 @@
     ),
     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.
+            DFT binding energy: -0.010 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.00995 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 51.9 and 72.8 cm-1, where replaced by the 2D gas model.
 
  RC#N
    :
@@ -1617,6 +1758,8 @@
     ),
     shortDesc=u"""Came from HCN-h 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.
+            DFT binding energy: -0.650 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 2.37733 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.667.
 
   R
   |
@@ -1645,6 +1788,9 @@
     ),
     shortDesc=u"""Came from HCNH 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.
+            DFT binding energy: -2.220 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52691 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 26.9 and 75.8 cm-1, where replaced by the 2D gas model.
 
    NR
   ||
@@ -1674,6 +1820,8 @@
     ),
     shortDesc=u"""Came from HCNH-h bidentate, double- and 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.
+            DFT binding energy: -2.490 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 0.71054 eV, gamma_C1(X) = 0.500, gamma_N2(X) = 0.333.
 
  RC--NR
  ||  |
@@ -1701,6 +1849,9 @@
     ),
     shortDesc=u"""Came from HCNH2 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.
+            DFT binding energy: -2.670 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.70666 eV, gamma_C(X) = 0.500.
+            The two lowest frequencies, 23.1 and 87.8 cm-1, where replaced by the 2D gas model.
 
    NR2
    |
@@ -1728,6 +1879,9 @@
     ),
     shortDesc=u"""Came from HCO 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.
+            DFT binding energy: -2.210 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.52049 eV, gamma_C(X) = 0.250.
+            The two lowest frequencies, 17.0 and 73.1 cm-1, where replaced by the 2D gas model.
 
    R
    |
@@ -1756,6 +1910,8 @@
     ),
     shortDesc=u"""Came from HCO-h bidentate, double- and 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.
+            DFT binding energy: -1.900 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_O2 = -1.030 eV, psi = 1.99512 eV, gamma_C1(X) = 0.500, gamma_O2(X) = 0.500.
 
   R
   |
@@ -1784,6 +1940,9 @@
     ),
     shortDesc=u"""Came from HCOH 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.
+            DFT binding energy: -2.960 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = 0.42191 eV, gamma_C(X) = 0.500.
+            The two lowest frequencies, 46.4 and 91.5 cm-1, where replaced by the 2D gas model.
 
    OR
    |

From ad78a6c824b0a524575099b4e296fc59b65adf49 Mon Sep 17 00:00:00 2001
From: kblondal <katrin_blondal@brown.edu>
Date: Thu, 18 Oct 2018 19:06:37 -0400
Subject: [PATCH 06/12] Added four species that were accidentally left out
 (entries with indices 84-87). Added their labels in the tree.

---
 input/thermo/groups/adsorptionPt.py | 121 ++++++++++++++++++++++++++++
 1 file changed, 121 insertions(+)

diff --git a/input/thermo/groups/adsorptionPt.py b/input/thermo/groups/adsorptionPt.py
index 8e2f68b67e..69d7f1e2f4 100755
--- a/input/thermo/groups/adsorptionPt.py
+++ b/input/thermo/groups/adsorptionPt.py
@@ -2193,6 +2193,123 @@
     longDesc=u"""Parent of (RN=O)* and (RN=NR)*. Should it be an average?"""
 )
 
+entry(
+    index = 84,
+    label = "N-*RN=*",
+    group =
+"""
+1 X  u0 p0 c0 {2,S} {3,S}
+2 X  u0 p0 c0 {1,S} {4,D}
+3 N  u0 p1 c0 {1,S} {4,S} {5,S}
+4 R  u0 p1 c0 {2,D} {3,S}
+5 R  u0 p0 c0 {3,S}
+""",
+    thermo=ThermoData(
+        Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'),
+        Cpdata=([1.02, 2.47, 3.30, 3.77, 4.18, 4.32, 4.49], 'cal/(mol*K)'),
+        H298=(-30.55, 'kcal/mol'),
+        S298=(-45.85, 'cal/(mol*K)'),
+    ),
+    shortDesc=u"""Came from HN-N-h bidentate, single- and 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.
+            DFT binding energy: -1.280 eV.
+            Linear scaling parameters: ref_adatom_N1 = 0.525 eV, ref_adatom_N2 = 0.525 eV, psi = -1.80538 eV, gamma_N1(X) = 0.333, gamma_N2(X) = 0.667.
+
+ RN--N
+  |  |
+***********
+"""
+)
+
+entry(
+    index = 85,
+    label = "(CRCR)*",
+    group =
+"""
+1 X  u0 p0 c0
+2 C  u0 p0 c0 {3,T} {4,S}
+3 C  u0 p0 c0 {2,T} {5,S}
+4 R  u0 p0 c0 {2,S}
+5 R  u0 p0 c0 {3,S}
+""",
+    thermo=ThermoData(
+        Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'),
+        Cpdata=([1.26, 1.67, 1.92, 2.07, 2.24, 2.32, 2.39], 'cal/(mol*K)'),
+        H298=(-4.70, 'kcal/mol'),
+        S298=(-10.33, 'cal/(mol*K)'),
+    ),
+    shortDesc=u"""Came from CH-CH 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.
+            DFT binding energy: -0.200 eV.
+            Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.20021 eV, gamma_C(X) = 0.000.
+            The two lowest frequencies, 8.5 and 8.7 cm-1, where replaced by the 2D gas model.
+
+  RC#CR
+    :
+***********
+"""
+)
+
+entry(
+    index = 86,
+    label = "C-*R2N=*",
+    group =
+"""
+1 X  u0 p0 c0 {2,S} {3,S}
+2 X  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 R  u0 p0 c0 {3,S}
+6 R  u0 p0 c0 {3,S}
+""",
+    thermo=ThermoData(
+        Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'),
+        Cpdata=([1.24, 2.62, 3.42, 3.88, 4.29, 4.45, 4.62], 'cal/(mol*K)'),
+        H298=(-40.44, 'kcal/mol'),
+        S298=(-47.12, 'cal/(mol*K)'),
+    ),
+    shortDesc=u"""Came from H2CN-h bidentate, single- and 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.
+            DFT binding energy: -1.710 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = -0.37462 eV, gamma_C1(X) = 0.250, gamma_N2(X) = 0.667.
+
+ R2C--N
+   |  ||
+***********
+"""
+)
+
+entry(
+    index = 87,
+    label = "C-*R2N-*R",
+    group =
+"""
+1 X  u0 p0 c0 {2,S} {3,S}
+2 X  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 R  u0 p0 c0 {3,S}
+6 R  u0 p0 c0 {3,S}
+7 R  u0 p0 c0 {4,S}
+""",
+    thermo=ThermoData(
+        Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'),
+        Cpdata=([1.73, 3.68, 4.62, 5.04, 5.26, 5.25, 5.10], 'cal/(mol*K)'),
+        H298=(-10.85, 'kcal/mol'),
+        S298=(-47.43, 'cal/(mol*K)'),
+    ),
+    shortDesc=u"""Came from H2CNH-h 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.
+            DFT binding energy: -0.756 eV.
+            Linear scaling parameters: ref_adatom_C1 = -6.750 eV, ref_adatom_N2 = 0.525 eV, psi = 0.75753 eV, gamma_C1(X) = 0.250, gamma_N2(X) = 0.333.
+
+ R2C--NR
+   |  |
+***********
+"""
+)
+
+
 tree(
 """
 L1: R*
@@ -2204,6 +2321,8 @@
             L4: C-*R2C=*R
             L4: C-*RC=*
         L3: C*N*
+            L4: C-*R2N=*
+            L4: C-*R2N-*R
             L4: C=*N-*
             L4: C=*RN=*
             L4: C=*RN-*R
@@ -2212,6 +2331,7 @@
         L3: N*N*
             L4: N-*N-*
             L4: N-*RN-*R
+            L4: N-*RN=*
         L3: N*O*
             L4: N=*O-*
         L3: O*O*
@@ -2264,6 +2384,7 @@
             L4: (CR2O)*
         L3: (CR2)*
             L4: (CRN)*
+            L4: (CRCR)*
         L3: (NR3)*
             L4: (NR2CR3)*
             L4: (NR2NR2)*

From 3f3e6d841558f1364ff5b42b482a89b7444f9d15 Mon Sep 17 00:00:00 2001
From: kblondal <katrin_blondal@brown.edu>
Date: Tue, 20 Nov 2018 21:42:49 -0500
Subject: [PATCH 07/12] Added a Pt reaction library based on Deutschmann 2006
 paper

Fixed error in paper for reaction 16
---
 .../CPOX_Pt/Deutschmann2006_dictionary.txt    |  98 ++++
 .../CPOX_Pt/Deutschmann2006_reactions.py      | 543 ++++++++++++++++++
 2 files changed, 641 insertions(+)
 create mode 100644 input/kinetics/libraries/CPOX_Pt/Deutschmann2006_dictionary.txt
 create mode 100644 input/kinetics/libraries/CPOX_Pt/Deutschmann2006_reactions.py

diff --git a/input/kinetics/libraries/CPOX_Pt/Deutschmann2006_dictionary.txt b/input/kinetics/libraries/CPOX_Pt/Deutschmann2006_dictionary.txt
new file mode 100644
index 0000000000..c757d6da37
--- /dev/null
+++ b/input/kinetics/libraries/CPOX_Pt/Deutschmann2006_dictionary.txt
@@ -0,0 +1,98 @@
+
+Pt
+1 X u0 p0 c0
+
+O2
+multiplicity 3
+1 O u1 p2 c0 {2,S}
+2 O u1 p2 c0 {1,S}
+
+
+CH4
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+
+
+H2
+1 H u0 p0 c0 {2,S}
+2 H u0 p0 c0 {1,S}
+
+
+H2O
+1 O u0 p2 c0 {2,S} {3,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+
+H2OX
+1 X u0 p0 c0
+2 O u0 p2 c0 {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+
+
+CO
+1 C u0 p1 c-1 {2,T}
+2 O u0 p1 c+1 {1,T}
+
+
+CO2
+1 C u0 p0 c0 {2,D} {3,D}
+2 O u0 p2 c0 {1,D}
+3 O u0 p2 c0 {1,D}
+
+
+CO2X
+1 X u0 p0 c0
+2 C u0 p0 c0 {3,D} {4,D}
+3 O u0 p2 c0 {2,D}
+4 O u0 p2 c0 {2,D}
+
+
+OX
+1 X u0 p0 c0 {2,D}
+2 O u0 p2 c0 {1,D}
+
+
+CH3X
+1 C u0 p0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 {1,S}
+3 H u0 p0 {1,S}
+4 H u0 p0 {1,S}
+5 X u0 p0 {1,S}
+
+CH2X
+1 C u0 p0 {2,S} {3,S} {4,D}
+2 H u0 p0 {1,S}
+3 H u0 p0 {1,S}
+4 X u0 p0 {1,D}
+
+CHX
+1 C u0 p0 {2,S} {3,T}
+2 H u0 p0 {1,S}
+3 X u0 p0 {1,T}
+
+CX
+1 C u0 p0 {2,Q}
+2 X u0 p0 {1,Q}
+
+HX
+1 H u0 p0 {2,S}
+2 X u0 p0 {1,S}
+
+
+HOX
+1 O u0 p2 {2,S} {3,S}
+2 H u0 p0 {1,S}
+3 X u0 p0 {1,S}
+
+
+OCX
+1 C u0 p0 {2,D} {3,D}
+2 O u0 p2 {1,D} 
+3 X u0 p0 {1,D} 
+
+
diff --git a/input/kinetics/libraries/CPOX_Pt/Deutschmann2006_reactions.py b/input/kinetics/libraries/CPOX_Pt/Deutschmann2006_reactions.py
new file mode 100644
index 0000000000..d3f97a2e61
--- /dev/null
+++ b/input/kinetics/libraries/CPOX_Pt/Deutschmann2006_reactions.py
@@ -0,0 +1,543 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Deutschmann_Pt"
+shortDesc = u""
+longDesc = u"""
+test surface mechanism: based upon Olaf Deutschmann's work:
+"Modeling the high-temperature catalytic partial oxidation of methane over platinum gauze: Detailed gas-phase and surface chemistries coupled with 3D flow field simulations"
+Quiceno et al
+Applied Catalysis, 2006, 303, 166-176
+"""
+
+entry(
+    index = 1,
+    label = "H2 + Pt + Pt <=> HX + HX",
+    kinetics = StickingCoefficient(
+        A = 4.6E-2,
+        n = 0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R1"""
+)
+
+#CFG: O2 is a special case: we need to treat it separately
+entry(
+    index = 2,
+    label = "O2 + Pt + Pt <=> OX + OX",
+    kinetics = SurfaceArrhenius(
+        A=(1.89E17, 'm^2/(mol*s)'),
+        n = -0.5,
+        Ea=(0.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R2"""
+)
+
+#endothermic - reverse of R34
+#entry(
+#    index = 3,
+#    label = "CH4 + Pt + Pt <=> CH3X + HX",
+#    kinetics = StickingCoefficient(
+#        A = 9.0E-4,
+#        n = 0,
+#        Ea=(72000, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R3"""
+#)
+
+entry(
+    index = 4,
+    label = "CH4 + OX + Pt <=> CH3X + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(5.0E14, 'm^2/(mol*s)'),
+        n = 0.7,
+        Ea=(42000.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R4"""
+)
+
+entry(
+    index = 5,
+    label = "CH4 + HOX + Pt <=> CH3X + H2OX",
+    kinetics = StickingCoefficient(
+        A = 1.0,
+        n = 0,
+        Ea=(10000, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R5"""
+)
+
+entry(
+    index = 6,
+    label = "H2O + Pt <=> H2OX",
+    kinetics = StickingCoefficient(
+        A = 7.5E-1,
+        n = 0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R6. H2OX is vdW H2O."""
+)
+
+entry(
+    index = 7,
+    label = "CO2 + Pt <=> CO2X",
+    kinetics = StickingCoefficient(
+        A = 5.0E-3,
+        n = 0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R7. H2OX is vdW CO2."""
+)
+
+#CFG: CO is a special case: we need to treat it separately
+entry(
+    index = 8,
+    label = "CO + Pt <=> OCX",
+    kinetics = StickingCoefficient(
+        A = 8.4E-1,
+        n = 0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R8"""
+)
+
+
+#endothermic - reverse of R1
+#entry(
+#    index = 9,
+#    label = "HX + HX <=> Pt + Pt + H2",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.7E17, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(67400.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R9"""
+#)
+
+#endothermic - reverse of R2
+#entry(
+#    index = 10,
+#    label = "OX + OX <=> Pt + Pt + O2",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.7E17, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(235500.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R10"""
+#)
+
+#endothermic - reverse of R6
+#entry(
+#    index = 11,
+#    label = "H2OX <=> H2O + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(4.5E8, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(41800.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R11. H2OX is vdW H2O."""
+#)
+
+#endothermic - reverse of R8
+#entry(
+#    index = 12,
+#    label = "OCX <=> CO + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.0E11, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(146000.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R12"""
+#)
+
+#endothermic - reverse of R7
+#entry(
+#    index = 13,
+#    label = "CO2X <=> CO2 + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.0E9, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(27100.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R13. CO2X is vdW CO2."""
+#)
+
+entry(
+    index = 14,
+    label = "CX + OX <=> OCX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(3.7E15, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R14"""
+)
+
+#endothermic - reverse of R14
+#entry(
+#    index = 15,
+#    label = "OCX + Pt <=> CX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.7E15, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(236500, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R15"""
+#)
+
+#There is an error in the paper. This value is consistent with the file on the DETCHEM mechanisms website.
+entry(
+    index = 16,
+    label = "OCX + OX <=> CO2X + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(3.7E17, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(117600, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R16. CO2X is vdW CO2."""
+)
+
+
+#endothermic - reverse of R16
+#entry(
+#    index = 17,
+#    label = "CO2X + Pt <=> OCX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.7E15, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(173300, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R17. CO2X is vdW CO2."""
+#)
+
+#endothermic - reverse of R19
+#entry(
+#    index = 18
+#    label = "OCX + HOX <=> CO2X + HX",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.0E15, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(38700, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R18. CO2X is vdW CO2."""
+#)
+
+
+entry(
+    index = 19
+    label = "CO2X + HX <=> OCX + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(1.0E15, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(8400, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R19. CO2X is vdW CO2."""
+)
+
+#endothermic - reverse of R21
+#entry(
+#    index = 20
+#    label = "CH3X + Pt <=> CH2X + HX",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.26E18, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(70300, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R20"""
+#)
+
+entry(
+    index = 21
+    label = "CH2X + HX <=> CH3X + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(3.09E18, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R21"""
+)
+
+#endothermic - reverse of R23
+#entry(
+#    index = 22
+#    label = "CH2X + Pt <=> CHX + HX",
+#    kinetics = SurfaceArrhenius(
+#        A=(7.31E18, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(58900, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R22"""
+#)
+
+
+entry(
+    index = 23
+    label = "CHX + HX <=> CH2X + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(3.09E18, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R23"""
+)
+
+entry(
+    index = 24
+    label = "CHX + Pt <=> CX + HX",
+    kinetics = SurfaceArrhenius(
+        A=(3.09E18, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R24"""
+)
+
+#endothermic - reverse of R24
+#entry(
+#    index = 25
+#    label = "CX + HX <=> CHX + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.25E18, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(138000, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R25"""
+#)
+
+entry(
+    index = 26
+    label = "HX + OX <=> HOX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(1.28E17, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(11200, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R26"""
+)
+
+#endothermic - reverse of R26
+#entry(
+#    index = 27
+#    label = "HOX + Pt <=> HX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(7.39E15, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(77300, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R27"""
+#)
+
+#endothermic - reverse of R33
+#entry(
+#    index = 28
+#    label = "H2OX + Pt <=> HX + HOX",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.15E15, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(101400, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R28. H2OX is vdW H2O."""
+#)
+
+#endothermic - reverse of R30
+#entry(
+#    index = 29
+#    label = "HOX + HOX <=> H2OX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(7.4E16, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(74000, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R29. H2OX is vdW H2O."""
+#)
+
+
+entry(
+    index = 30
+    label = "H2OX + OX <=> HOX + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(1.0E16, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(43100, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R30. H2OX is vdW H2O."""
+)
+
+
+#endothermic - reverse of R32
+#entry(
+#    index = 31,
+#    label = "H2 + CX <=> CH2X",
+#    kinetics = StickingCoefficient(
+#        A = 4.0E-2,
+#        n = 0,
+#        Ea=(29700, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R31"""
+#)
+
+entry(
+    index = 32
+    label = "CH2X <=> H2 + CX",
+    kinetics = SurfaceArrhenius(
+        A=(7.69E9, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(25100, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R32"""
+)
+
+entry(
+    index = 33
+    label = "HX + HOX <=> H2OX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(2.04E17, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(66220, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R33. H2OX is vdW H2O."""
+)
+
+
+entry(
+    index = 34
+    label = "CH3X + HX <=> CH4 + Pt + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(3.3E17, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(50000, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R34"""
+)
+
+#endothermic - reverse of R5
+#entry(
+#    index = 35
+#    label = "CH3X + H2OX <=> CH4 + HOX + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.7E17, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(110600, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R35. H2OX is vdW H2O."""
+#)
+
+#endothermic - reverse of R4
+#entry(
+#    index = 36
+#    label = "CH3X + HOX <=> CH4 + OX + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.7E17, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(87900, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R36"""
+#)

From ada6ab1d3774edddd0dcfe6572697c7b6a9ec5c9 Mon Sep 17 00:00:00 2001
From: kblondal <katrin_blondal@brown.edu>
Date: Wed, 21 Nov 2018 17:55:46 -0500
Subject: [PATCH 08/12] Added a Pt reaction library based on Vlachos(2007)
 paper

Fixed a species name typo in two places
---
 .../CPOX_Pt/Vlachos2007_dictionary.txt        |  225 +++
 .../CPOX_Pt/Vlachos2007_reactions.py          | 1541 +++++++++++++++++
 2 files changed, 1766 insertions(+)
 create mode 100644 input/kinetics/libraries/CPOX_Pt/Vlachos2007_dictionary.txt
 create mode 100644 input/kinetics/libraries/CPOX_Pt/Vlachos2007_reactions.py

diff --git a/input/kinetics/libraries/CPOX_Pt/Vlachos2007_dictionary.txt b/input/kinetics/libraries/CPOX_Pt/Vlachos2007_dictionary.txt
new file mode 100644
index 0000000000..8fed0f644f
--- /dev/null
+++ b/input/kinetics/libraries/CPOX_Pt/Vlachos2007_dictionary.txt
@@ -0,0 +1,225 @@
+
+Pt
+1 X u0 p0 c0
+
+O2
+multiplicity 3
+1 O u1 p2 c0 {2,S}
+2 O u1 p2 c0 {1,S}
+
+
+CH4
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+
+
+H2
+1 H u0 p0 c0 {2,S}
+2 H u0 p0 c0 {1,S}
+
+
+
+H2O
+1 O u0 p2 c0 {2,S} {3,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+
+H2OX
+1 X u0 p0 c0
+2 O u0 p2 c0 {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+
+
+CO
+1 C u0 p1 c-1 {2,T}
+2 O u0 p1 c+1 {1,T}
+
+
+CO2
+1 C u0 p0 c0 {2,D} {3,D}
+2 O u0 p2 c0 {1,D}
+3 O u0 p2 c0 {1,D}
+
+
+CO2X
+1 X u0 p0 c0
+2 C u0 p0 c0 {3,D} {4,D}
+3 O u0 p2 c0 {2,D}
+4 O u0 p2 c0 {2,D}
+
+
+CH2O
+1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 O u0 p2 c0 {1,D}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+CH2OX
+1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 O u0 p2 c0 {1,D}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 X u0 p0 c0
+
+
+CH3OH
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 O u0 p2 c0 {1,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+
+CH3OHX
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 O u0 p2 c0 {1,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 X u0 p0 c0 
+
+
+O
+1 O u2 p2 c0
+
+OX
+1 X u0 p0 c0 {2,D}
+2 O u0 p2 c0 {1,D}
+
+CH3
+1 C u1 p0 {2,S} {3,S} {4,S}
+2 H u0 p0 {1,S}
+3 H u0 p0 {1,S}
+4 H u0 p0 {1,S}
+
+CH3X
+1 C u0 p0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 {1,S}
+3 H u0 p0 {1,S}
+4 H u0 p0 {1,S}
+5 X u0 p0 {1,S}
+
+CH2
+1 C u2 p0 {2,S} {3,S} 
+2 H u0 p0 {1,S}
+3 H u0 p0 {1,S}
+
+CH2X
+1 C u0 p0 {2,S} {3,S} {4,D}
+2 H u0 p0 {1,S}
+3 H u0 p0 {1,S}
+4 X u0 p0 {1,D}
+
+CH
+1 C u3 p0 {2,S}
+2 H u0 p0 {1,S}
+
+CHX
+1 C u0 p0 {2,S} {3,T}
+2 H u0 p0 {1,S}
+3 X u0 p0 {1,T}
+
+C
+1 C u2 p1 c0
+
+CX
+1 C u0 p0 {2,Q}
+2 X u0 p0 {1,Q}
+
+H
+1 H u1 p0 c0
+
+HX
+1 H u0 p0 {2,S}
+2 X u0 p0 {1,S}
+
+
+OH
+1 O u1 p2 {2,S}
+2 H u0 p0 {1,S}
+
+
+HOX
+1 O u0 p2 {2,S} {3,S}
+2 H u0 p0 {1,S}
+3 X u0 p0 {1,S}
+
+
+OCX
+1 C u0 p0 {2,D} {3,D}
+2 O u0 p2 {1,D} 
+3 X u0 p0 {1,D} 
+
+COOH
+1 C u1 p0 {2,D} {3,S}
+2 O u0 p2 {1,D}
+3 O u0 p2 {1,S} {4,S}
+4 H u0 p0 {3,S}
+
+HOCXO
+1 C u0 p0 {2,D} {3,S} {5,S}
+2 O u0 p2 {1,D}
+3 O u0 p2 {1,S} {4,S}
+4 H u0 p0 {3,S}
+5 X u0 p0 {1,S}
+
+HCOO
+1 C u0 p0 c0  {2,D} {3,S} {4,S}
+2 O u0 p2 c0  {1,D}
+3 O u0 p3 c-1 {1,S} 
+4 H u0 p0 c0  {1,S}
+
+OCHXOX
+1 C u0 p0 c0  {2,S} {3,S} {4,S}
+2 O u0 p3 c-1 {1,S}
+3 H u0 p0 c0  {1,S}
+4 X u0 p0 c0  {1,S}
+5 O u0 p2 c0  {1,S} {6,S}
+6 X u0 p0 c0  {5,S}
+
+CH3O
+1 C u0 p0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 {1,S}
+3 H u0 p0 {1,S}
+4 H u0 p0 {1,S}
+5 O u1 p2 {1,S}
+
+CH3OX
+1 C u0 p0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 {1,S}
+3 H u0 p0 {1,S}
+4 H u0 p0 {1,S}
+5 O u0 p2 {1,S} {6,S}
+6 X u0 p0 {5,S}
+
+HCO
+1 C u1 p0 {2,D} {3,S}
+2 O u0 p2 {1,D}
+3 H u0 p0 {1,S}
+
+CXHO
+1 C u0 p0 {2,D} {3,S} {4,S}
+2 O u0 p2 {1,D}
+3 H u0 p0 {1,S}
+4 X u0 p0 {1,S}
+
+CH2OH
+1 C u1 p0 c0 {2,S} {3,S} {4,S}
+2 O u0 p2 c0 {1,S} {5,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+
+H2CXOH
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S}
+2 O u0 p2 c0 {1,S} {5,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 X u0 p0 c0 {1,S}
\ No newline at end of file
diff --git a/input/kinetics/libraries/CPOX_Pt/Vlachos2007_reactions.py b/input/kinetics/libraries/CPOX_Pt/Vlachos2007_reactions.py
new file mode 100644
index 0000000000..8e8f1dbcc5
--- /dev/null
+++ b/input/kinetics/libraries/CPOX_Pt/Vlachos2007_reactions.py
@@ -0,0 +1,1541 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Vlachos_Pt"
+shortDesc = u""
+longDesc = u"""
+test surface mechanism: based upon D.G. Vlachos' work:
+"A Catalytic Reaction Mechanism for Methane Partial Oxidation at Short Contact Times, Reforming, and Combustion, and for Oxygenate Decomposition and Oxidation on Platinum"
+Mhadeshwar and Vlachos
+Ind. Eng. Chem. Res., 2007, 56, 5310-5324
+
+Note: The pre-exponential values are for surface coverage 2.72E-5 mol/m2 (same as in the Deutschmann 2006 mechanism). The pre-exponenitals listed here are calculated as follows: A = A_from_paper/(surface coverage)*(300K)^n), where n is the given temperature exponent. The activation energy is for 300K and does not include coverage or temperature dependence terms. Also note that the activation energy was converted from kcal/mol to J/mol.
+"""
+
+#Oxygen Adsorption-Desorption Steps
+#CFG: O2 is a special case: we need to treat it separately
+entry(
+    index = 1,
+    label = "O2 + Pt + Pt <=> OX + OX",
+    kinetics = StickingCoefficient(
+        A = 5.42E-2,
+        n = 0.766,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R1"""
+)
+
+#endothermic - reverse of R1
+#entry(
+#    index = 2,
+#    label = "OX + OX <=> O2 + Pt + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.90E19, 'm^2/(mol*s)'),
+#        n = -0.796,
+#        Ea=(212966.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R2"""
+#)
+
+
+entry(
+    index = 3,
+    label = "O + Pt <=> OX",
+    kinetics = StickingCoefficient(
+        A = 4.91E-2,
+        n = 0.25,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R3"""
+)
+
+#endothermic - reverse of R3
+#entry(
+#    index = 4,
+#    label = "OX <=> O + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.20E18, 'm^2/(mol*s)'),
+#        n = -0.25,
+#        Ea=(355640.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R4"""
+#)
+
+
+#CO Oxidation on Platinum
+#CFG: CO is a special case: we need to treat it separately
+entry(
+    index = 5,
+    label = "CO + Pt <=> OCX",
+    kinetics = StickingCoefficient(
+        A = 1.0E0,
+        n = 0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R5"""
+)
+
+#endothermic - reverse of R5
+#entry(
+#    index = 6,
+#    label = "OCX <=> CO + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.60E21, 'm^2/(mol*s)'),
+#        n = -0.5,
+#        Ea=(167360.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R6"""
+#)
+
+entry(
+    index = 7,
+    label = "CO2 + Pt <=> CO2X",
+    kinetics = StickingCoefficient(
+        A = 1.95E-1,
+        n = 0.25,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R7. CO2X is vdW CO2."""
+)
+
+
+#endothermic - reverse of R7
+#entry(
+#    index = 8,
+#    label = "CO2X <=> CO2 + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.54E17, 'm^2/(mol*s)'),
+#        n = -0.25,
+#        Ea=(15062.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R8. CO2X is vdW CO2."""
+#)
+
+#endothermic - reverse of R10
+#entry(
+#    index = 9,
+#    label = "CO2X + Pt <=> OCX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.61E14, 'm^2/(mol*s)'),
+#        n = 0.177,
+#        Ea=(110039.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R9. CO2X is vdW CO2."""
+#)
+
+entry(
+    index = 10,
+    label = "OCX + OX <=> CO2X + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(2.41E16, 'm^2/(mol*s)'),
+        n = -0.177,
+        Ea=(86190.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R10. CO2X is vdW CO2."""
+)
+
+
+#H2 Oxidation on Platinum
+entry(
+    index = 11,
+    label = "H2 + Pt + Pt <=> HX + HX",
+    kinetics = StickingCoefficient(
+        A = 1.29E-1,
+        n = 0.858,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R11"""
+)
+
+#endothermic - reverse of R11
+#entry(
+#    index = 12,
+#    label = "HX + HX <=> H2 + Pt + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.94E17, 'm^2/(mol*s)'),
+#        n = -0.001,
+#        Ea=(82843, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R12"""
+#)
+
+#endothermic - reverse of R14
+#entry(
+#    index = 13,
+#    label = "HOX + Pt <=> HX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.65E12, 'm^2/(mol*s)'),
+#        n = 1.872,
+#        Ea=(113386, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R13"""
+#)
+
+
+entry(
+    index = 14,
+    label = "HX + OX <=> HOX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(6.63E15, 'm^2/(mol*s)'),
+        n = 0.624,
+        Ea=(36819.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R14"""
+)
+
+#endothermic - reverse of R16
+#entry(
+#    index = 15,
+#    label = "H2OX + Pt <=> HX + HOX",
+#    kinetics = SurfaceArrhenius(
+#        A=(6.74E17, 'm^2/(mol*s)'),
+#        n = -0.118,
+#        Ea=(74475, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R15. H2OX is vdW H2O."""
+#)
+
+entry(
+    index = 16,
+    label = "HX + HOX <=> H2OX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(1.46E20, 'm^2/(mol*s)'),
+        n = -1.049,
+        Ea=(56484.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R16. H2OX is vdW H2O."""
+)
+
+entry(
+    index = 17,
+    label = "H2OX + OX <=> HOX + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(9.96E14, 'm^2/(mol*s)'),
+        n = 0.082,
+        Ea=(36819.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R17. H2OX is vdW H2O."""
+)
+
+
+#endothermic - reverse of R17
+#entry(
+#    index = 18,
+#    label = "HOX + HOX <=> H2OX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(9.79E13, 'm^2/(mol*s)'),
+#        n = 0.325,
+#        Ea=(94977, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R18. H2OX is vdW H2O."""
+#)
+
+entry(
+    index = 19,
+    label = "OH + Pt <=> HOX",
+    kinetics = StickingCoefficient(
+        A = 9.99E-1,
+        n = 2.0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R19"""
+)
+
+#endothermic - reverse of R19
+#entry(
+#    index = 20,
+#    label = "HOX <=> OH + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.88E13, 'm^2/(mol*s)'),
+#        n = 2.0,
+#        Ea=(263592, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R20"""
+#)
+
+entry(
+    index = 21,
+    label = "H2O + Pt <=> H2OX",
+    kinetics = StickingCoefficient(
+        A = 1.08E-1,
+        n = 1.162,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R21. H2OX is vdW H2O."""
+)
+
+#endothermic - reverse of R21
+#entry(
+#    index = 22,
+#    label = "H2OX <=> H2O + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.98E13, 'm^2/(mol*s)'),
+#        n = 1.372,
+#        Ea=(41840, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R22. H2OX is vdW H2O."""
+#)
+
+entry(
+    index = 23,
+    label = "H + Pt <=> HX",
+    kinetics = StickingCoefficient(
+        A = 3.84E-1,
+        n = 1.832,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R23"""
+)
+
+#endothermic - reverse of R23
+#entry(
+#    index = 24,
+#    label = "HX <=> H + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.35E13, 'm^2/(mol*s)'),
+#        n = 1.890,
+#        Ea=(259408, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R24"""
+#)
+
+
+#Coupling between CO and H2 Chemistries on Platinum
+entry(
+    index = 25,
+    label = "CO2X + HX <=> OCX + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(6.10E14, 'm^2/(mol*s)'),
+        n = -0.531,
+        Ea=(25104.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R25. CO2X is vdW CO2."""
+)
+
+#endothermic - reverse of R25
+#entry(
+#    index = 26,
+#    label = "OCX + HOX <=> CO2X + HX",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.23E12, 'm^2/(mol*s)'),
+#        n = 0.531,
+#        Ea=(77404, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R26. CO2X is vdW CO2."""
+#)
+
+entry(
+    index = 27,
+    label = "COOH + Pt <=> HOCXO",
+    kinetics = StickingCoefficient(
+        A = 6.34E-2,
+        n = -0.089,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R27"""
+)
+
+#endothermic - reverse of R27
+#entry(
+#    index = 28,
+#    label = "HOCXO <=> COOH + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.48E17, 'm^2/(mol*s)'),
+#        n = 0.089,
+#        Ea=(231375, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R28"""
+#)
+
+
+entry(
+    index = 29,
+    label = "HOCXO + Pt <=> OCX + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(2.70E13, 'm^2/(mol*s)'),
+        n = 0.024,
+        Ea=(22175.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R29"""
+)
+
+#endothermic - reverse of R29
+#entry(
+#    index = 30,
+#    label = "OCX + HOX <=> HOCXO + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.02E13, 'm^2/(mol*s)'),
+#        n = -0.024,
+#        Ea=(79914, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R30"""
+#)
+
+entry(
+    index = 31,
+    label = "HOCXO + Pt <=> CO2X + HX",
+    kinetics = SurfaceArrhenius(
+        A=(1.70E14, 'm^2/(mol*s)'),
+        n = 0.549,
+        Ea=(4184.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R31. CO2X is vdW CO2."""
+)
+
+#endothermic - reverse of R31
+#entry(
+#    index = 32,
+#    label = "CO2X + HX <=> HOCXO + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(7.95E16, 'm^2/(mol*s)'),
+#        n = -0.549,
+#        Ea=(10042, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R32. CO2X is vdW CO2."""
+#)
+
+#endothermic - reverse of R34
+#entry(
+#    index = 33,
+#    label = "OCX + H2OX <=> HOCXO + HX",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.44E14, 'm^2/(mol*s)'),
+#        n = 0.492,
+#        Ea=(99161, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R33. H2OX is vdW H2O."""
+#)
+
+
+entry(
+    index = 34,
+    label = "HOCXO + HX <=> OCX + H2OX",
+    kinetics = SurfaceArrhenius(
+        A=(5.51E16, 'm^2/(mol*s)'),
+        n = -0.492,
+        Ea=(23430, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R34. H2OX is vdW H2O."""
+)
+
+#endothermic - reverse of R36
+#entry(
+#    index = 35,
+#    label = "CO2X + HOX <=> HOCXO + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.13E15, 'm^2/(mol*s)'),
+#        n = 0.097,
+#        Ea=(110876, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R35. CO2X is vdW CO2."""
+#)
+
+entry(
+    index = 36,
+    label = "HOCXO + OX <=> CO2X + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(1.20E16, 'm^2/(mol*s)'),
+        n = -0.097,
+        Ea=(29288, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R36. CO2X is vdW CO2."""
+)
+
+#endothermic - reverse of R38
+#entry(
+#    index = 37,
+#    label = "CO2X + H2OX <=> HOCXO + HOX",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.80E15, 'm^2/(mol*s)'),
+#        n = -0.031,
+#        Ea=(73220, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R37. CO2X is vdW CO2 and H2OX is vdW H2O."""
+#)
+
+entry(
+    index = 38,
+    label = "HOCXO + HOX <=> CO2X + H2OX",
+    kinetics = SurfaceArrhenius(
+        A=(3.57E15, 'm^2/(mol*s)'),
+        n = 0.031,
+        Ea=(49790, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R38. CO2X is vdW CO2 and H2OX is vdW H2O."""
+)
+
+entry(
+    index = 39,
+    label = "HCOO + Pt + Pt <=> OXCHOX",
+    kinetics = StickingCoefficient(
+        A = 1.46E-1,
+        n = 0.201,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R39"""
+)
+
+#endothermic - reverse of R39
+#entry(
+#    index = 40,
+#    label = "OXCHOX <=> HCOO + Pt + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.60E17, 'm^2/(mol*s)'),
+#        n = -0.201,
+#        Ea=(221752, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R40"""
+#)
+
+#endothermic - reverse of R42
+#entry(
+#    index = 41,
+#    label = "CO2X + HX <=> OXCHOX",
+#    kinetics = SurfaceArrhenius(
+#        A=(4.57E16, 'm^2/(mol*s)'),
+#        n = -0.422,
+#        Ea=(77404, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R41"""
+#)
+
+entry(
+    index = 42,
+    label = "OXCHOX <=> CO2X + HX",
+    kinetics = SurfaceArrhenius(
+        A=(2.96E14, 'm^2/(mol*s)'),
+        n = 0.422,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R42"""
+)
+
+#endothermic - reverse of R44
+#entry(
+#    index = 43,
+#    label = "CO2X + HOX + Pt <=> OXCHOX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.91E14, 'm^2/(mol*s)'),
+#        n = 0.236,
+#        Ea=(153971, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R43. CO2X is vdW CO2."""
+#)
+
+entry(
+    index = 44,
+    label = "OXCHOX + OX <=> CO2X + HOX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(2.29E16, 'm^2/(mol*s)'),
+        n = -0.236,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R44. CO2X is vdW CO2."""
+)
+
+#endothermic - reverse of R46
+#entry(
+#    index = 45,
+#    label = "CO2X + H2OX + Pt <=> OXCHOX + HOX",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.18E15, 'm^2/(mol*s)'),
+#        n = 0.095,
+#        Ea=(107947, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R45. CO2X is vdW CO2 and H2OX is vdW H2O."""
+#)
+
+entry(
+    index = 46,
+    label = "OXCHOX + HOX <=> CO2X + H2OX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(6.24E15, 'm^2/(mol*s)'),
+        n = -0.095,
+        Ea=(12552, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R46. CO2X is vdW CO2."""
+)
+
+#CH4 Oxidation and Reforming on Platinum
+entry(
+    index = 47,
+    label = "C + Pt <=> CX",
+    kinetics = StickingCoefficient(
+        A = 1.64E-2,
+        n = 0.156,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R47"""
+)
+
+#endothermic - reverse of R47
+#entry(
+#    index = 48,
+#    label = "CX <=> C + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.85E18, 'm^2/(mol*s)'),
+#        n = -0.156,
+#        Ea=(659817, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R48"""
+#)
+
+
+entry(
+    index = 49,
+    label = "CH + Pt <=> CHX",
+    kinetics = StickingCoefficient(
+        A = 1.35E-2,
+        n = 0.051,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R49"""
+)
+
+#endothermic - reverse of R49
+#entry(
+#    index = 50,
+#    label = "CHX <=> CH + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.57E18, 'm^2/(mol*s)'),
+#        n = -0.051,
+#        Ea=(657306, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R50"""
+#)
+
+entry(
+    index = 51,
+    label = "CH2 + Pt <=> CH2X",
+    kinetics = StickingCoefficient(
+        A = 4.50E-2,
+        n = 0.118,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R51"""
+)
+
+#endothermic - reverse of R51
+#entry(
+#    index = 52,
+#    label = "CH2X <=> CH2 + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.13E18, 'm^2/(mol*s)'),
+#        n = -0.118,
+#        Ea=(383254, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R52"""
+#)
+
+entry(
+    index = 53,
+    label = "CH3 + Pt <=> CH3X",
+    kinetics = StickingCoefficient(
+        A = 1.60E-1,
+        n = -0.099,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R53"""
+)
+
+#endothermic - reverse of R53
+#entry(
+#    index = 54,
+#    label = "CH3X <=> CH3 + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(9.27E16, 'm^2/(mol*s)'),
+#        n = 0.099,
+#        Ea=(189535, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R54"""
+#)
+
+entry(
+    index = 55,
+    label = "CH4 + Pt + Pt <=> CH3X + HX",
+    kinetics = StickingCoefficient(
+        A = 1.16E-1,
+        n = 0.154,
+        Ea=(37656, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R55"""
+)
+
+#endothermic - reverse of R55
+#entry(
+#    index = 56,
+#    label = "CH3X + HX <=> CH4 + Pt + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.42E15, 'm^2/(mol*s)'),
+#        n = -0.154,
+#        Ea=(47279, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R56"""
+#)
+
+#endothermic - reverse of R58
+#entry(
+#    index = 57,
+#    label = "CH3X + Pt <=> CH2X + HX",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.74E14, 'm^2/(mol*s)'),
+#        n = 0.419,
+#        Ea=(66107, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R57"""
+#)
+
+entry(
+    index = 58,
+    label = "CH2X + HX <=> CH3X + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(3.61E16, 'm^2/(mol*s)'),
+        n = -0.419,
+        Ea=(55647, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R58"""
+)
+
+entry(
+    index = 59,
+    label = "CH2X + Pt <=> CHX + HX",
+    kinetics = SurfaceArrhenius(
+        A=(5.41E14, 'm^2/(mol*s)'),
+        n = 0.222,
+        Ea=(37656, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R59"""
+)
+
+#endothermic - reverse of R59
+#entry(
+#    index = 60,
+#    label = "CHX + HX <=> CH2X + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.50E16, 'm^2/(mol*s)'),
+#        n = -0.222,
+#        Ea=(148114, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R60"""
+#)
+
+#endothermic - reverse of R62
+#entry(
+#    index = 61,
+#    label = "CHX + Pt <=> CX + HX",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.46E14, 'm^2/(mol*s)'),
+#        n = 0.398,
+#        Ea=(130959, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R61"""
+#)
+
+entry(
+    index = 62,
+    label = "CX + HX <=> CHX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(7.01E16, 'm^2/(mol*s)'),
+        n = -0.398,
+        Ea=(55229, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R62"""
+)
+
+entry(
+    index = 63,
+    label = "CH3X + OX <=> CH2X + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(2.69E16, 'm^2/(mol*s)'),
+        n = -0.230,
+        Ea=(45187, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R63"""
+)
+
+#endothermic - reverse of R63
+#entry(
+#    index = 64,
+#    label = "CH2X + HOX <=> CH3X + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.04E14, 'm^2/(mol*s)'),
+#        n = 0.230,
+#        Ea=(111294, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R64"""
+#)
+
+#endothermic - reverse of R66
+#entry(
+#    index = 65,
+#    label = "CHX + HOX <=> CH2X + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.81E14, 'm^2/(mol*s)'),
+#        n = 0.414,
+#        Ea=(187025, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R65"""
+#)
+
+entry(
+    index = 66,
+    label = "CH2X + OX <=> CHX + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(3.55E16, 'm^2/(mol*s)'),
+        n = -0.414,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R66"""
+)
+
+entry(
+    index = 67,
+    label = "CX + HOX <=> CHX + OX",
+    kinetics = SurfaceArrhenius(
+        A=(6.48E14, 'm^2/(mol*s)'),
+        n = 0.225,
+        Ea=(115897, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R67"""
+)
+
+#reverse of R67
+#entry(
+#    index = 68,
+#    label = "CHX + OX <=> CX + HOX",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.08E16, 'm^2/(mol*s)'),
+#        n = -0.225,
+#        Ea=(115060, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R68"""
+#)
+
+#endothermic - reverse of R70
+#entry(
+#    index = 69,
+#    label = "CH2X + H2OX <=> CH3X + HOX",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.71E15, 'm^2/(mol*s)'),
+#        n = 0.099,
+#        Ea=(58994, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R69. H2OX is vdW H2O."""
+#)
+
+entry(
+    index = 70,
+    label = "CH2X + H2OX <=> CH3X + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(7.90E15, 'm^2/(mol*s)'),
+        n = -0.099,
+        Ea=(51463, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R70. H2OX is vdW H2O."""
+)
+
+#endothermic - reverse of R72
+#entry(
+#    index = 71,
+#    label = "CHX + H2OX <=> CH2X + HOX",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.43E15, 'm^2/(mol*s)'),
+#        n = 0.269,
+#        Ea=(142256, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R71. H2OX is vdW H2O."""
+#)
+
+entry(
+    index = 72,
+    label = "CH2X + HOX <=> CHX + H2OX",
+    kinetics = SurfaceArrhenius(
+        A=(9.42E15, 'm^2/(mol*s)'),
+        n = -0.269,
+        Ea=(13807, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R72. H2OX is vdW H2O."""
+)
+
+entry(
+    index = 73,
+    label = "CX + H2OX <=> CHX + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(2.29E15, 'm^2/(mol*s)'),
+        n = 0.090,
+        Ea=(65270, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R73. H2OX is vdW H2O."""
+)
+
+#endothermic - reverse of R73
+#entry(
+#    index = 74,
+#    label = "CHX + HOX <=> CX + H2OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.90E15, 'm^2/(mol*s)'),
+#        n = -0.090,
+#        Ea=(122591, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R74. H2OX is vdW H2O."""
+#)
+
+#endothermic - reverse of R76
+#entry(
+#    index = 75,
+#    label = "OCX + Pt <=> CX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(7.28E14, 'm^2/(mol*s)'),
+#        n = 0.468,
+#        Ea=(321331, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R75"""
+#)
+
+entry(
+    index = 76,
+    label = "CX + OX <=> OCX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(1.86E16, 'm^2/(mol*s)'),
+        n = -0.468,
+        Ea=(93303, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R76"""
+)
+
+#endothermic - reverse of R78
+#entry(
+#    index = 77,
+#    label = "OCX + HX <=> CHX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(7.58E15, 'm^2/(mol*s)'),
+#        n = 0.073,
+#        Ea=(191627, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R77"""
+#)
+
+entry(
+    index = 78,
+    label = "CHX + OX <=> OCX + HX",
+    kinetics = SurfaceArrhenius(
+        A=(1.79E15, 'm^2/(mol*s)'),
+        n = -0.073,
+        Ea=(38911, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R78"""
+)
+
+#endothermic - reverse of R80
+#entry(
+#    index = 79,
+#    label = "OCX + HX <=> CX + HOX",
+#    kinetics = SurfaceArrhenius(
+#        A=(4.77E16, 'm^2/(mol*s)'),
+#        n = -0.168,
+#        Ea=(170289, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R79"""
+#)
+
+
+#not an elementary reaction according to our families
+entry(
+    index = 80,
+    label = "CX + HOX <=> OCX + HX",
+    kinetics = SurfaceArrhenius(
+        A=(2.83E14, 'm^2/(mol*s)'),
+        n = 0.168,
+        Ea=(18410.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R80"""
+)
+
+#endothermic - reverse of R82
+#entry(
+#    index = 81,
+#    label = "OCX + OCX <=> CX + CO2X",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.32E15, 'm^2/(mol*s)'),
+#        n = 0.393,
+#        Ea=(204179, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R81. CO2X is vdW CO2."""
+#)
+
+entry(
+    index = 82,
+    label = "CX + CO2X <=> OCX + OCX",
+    kinetics = SurfaceArrhenius(
+        A=(5.81E15, 'm^2/(mol*s)'),
+        n = -0.393,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R82. CO2X is vdW CO2."""
+)
+
+#Oxygenates Decomposition on Platinum
+entry(
+    index = 83,
+    label = "CH3OH + Pt <=> CH3OHX",
+    kinetics = StickingCoefficient(
+        A = 3.34E-1,
+        n = 0.258,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R83. CH3OHX is vdW CH3OH."""
+)
+
+#endothermic - reverse of R83
+#entry(
+#    index = 84,
+#    label = "CH3OHX <=> CH3OH + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.38E17, 'm^2/(mol*s)'),
+#        n = -0.258,
+#        Ea=(39748, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R84. CH3OHX is vdW CH3OH."""
+#)
+
+entry(
+    index = 85,
+    label = "CH3O + Pt <=> CH3OX",
+    kinetics = StickingCoefficient(
+        A = 1.49E-1,
+        n = 0.054,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R85"""
+)
+
+#endothermic - reverse of R85
+#entry(
+#    index = 86,
+#    label = "CH3OX <=> CH3O + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.37E17, 'm^2/(mol*s)'),
+#        n = -0.054,
+#        Ea=(154808, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R86"""
+#)
+
+entry(
+    index = 87,
+    label = "CH2O + Pt <=> CH2OX",
+    kinetics = StickingCoefficient(
+        A = 8.77E-2,
+        n = 0.098,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R87. CH2OX is vdW CH2O."""
+)
+
+#endothermic - reverse of R87
+#entry(
+#    index = 88,
+#    label = "CH2OX <=> CH2O + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.18E17, 'm^2/(mol*s)'),
+#        n = -0.098,
+#        Ea=(50208, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R88. CH2OX is vdW CH2O."""
+#)
+
+entry(
+    index = 89,
+    label = "HCO + Pt <=> CXHO",
+    kinetics = StickingCoefficient(
+        A = 1.14E-2,
+        n = 0.096,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R89"""
+)
+
+#endothermic - reverse of R89
+#entry(
+#    index = 90,
+#    label = "CXHO <=> HCO + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.94E18, 'm^2/(mol*s)'),
+#        n = -0.096,
+#        Ea=(232212, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R90"""
+#)
+
+entry(
+    index = 91,
+    label = "CH2OH + Pt <=> H2CXOH",
+    kinetics = StickingCoefficient(
+        A = 5.26E-2,
+        n = 0.233,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R91"""
+)
+
+#endothermic - reverse of R91
+#entry(
+#    index = 92,
+#    label = "H2CXOH <=> CH2OH + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.87E18, 'm^2/(mol*s)'),
+#        n = -0.233,
+#        Ea=(209200, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R92"""
+#)
+
+#endothermic - reverse of R94
+#entry(
+#    index = 93,
+#    label = "CH3OHX + Pt <=> CH3OX + HX",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.61E15, 'm^2/(mol*s)'),
+#        n = 0.102,
+#        Ea=(78659, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R93. CH3OHX is vdW CH3OH."""
+#)
+
+entry(
+    index = 94,
+    label = "CH3OX + HX <=> CH3OHX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(8.43E15, 'm^2/(mol*s)'),
+        n = -0.102,
+        Ea=(17991, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R94. CH3OHX is vdW CH3OH."""
+)
+
+entry(
+    index = 95,
+    label = "CH3OX + Pt <=> CH2OX + HX",
+    kinetics = SurfaceArrhenius(
+        A=(1.54E15, 'm^2/(mol*s)'),
+        n = 0.192,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R95. CH2OX is vdW CH2O."""
+)
+
+#endothermic - reverse of R95
+#entry(
+#    index = 96,
+#    label = "CH2OX + HX <=> CH3OX + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(8.82E15, 'm^2/(mol*s)'),
+#        n = -0.192,
+#        Ea=(61505, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R96. CH2OX is vdW CH2O."""
+#)
+
+entry(
+    index = 97,
+    label = "CH2OX + Pt <=> CXHO + HX",
+    kinetics = SurfaceArrhenius(
+        A=(5.64E14, 'm^2/(mol*s)'),
+        n = 0.270,
+        Ea=(15062, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R97. CH2OX is vdW CH2O."""
+)
+
+#endothermic - reverse of R97
+#entry(
+#    index = 98,
+#    label = "CXHO + HX <=> CH2OX + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.40E16, 'm^2/(mol*s)'),
+#        n = -0.270,
+#        Ea=(87864, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R98. CH2OX is vdW CH2O."""
+#)
+
+entry(
+    index = 99,
+    label = "CXHO + Pt <=> OCX + HX",
+    kinetics = SurfaceArrhenius(
+        A=(3.97E14, 'm^2/(mol*s)'),
+        n = 0.330,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R99"""
+)
+
+#endothermic - reverse of R99
+#entry(
+#    index = 100,
+#    label = "OCX + HX <=> CXHO + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.40E16, 'm^2/(mol*s)'),
+#        n = -0.330,
+#        Ea=(128867, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R100"""
+#)
+
+entry(
+    index = 101,
+    label = "CH3OHX + Pt <=> H2CXOH + HX",
+    kinetics = SurfaceArrhenius(
+        A=(3.13E14, 'm^2/(mol*s)'),
+        n = 0.403,
+        Ea=(36401, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R101. CH3OHX is vdW CH3OH."""
+)
+
+#endothermic - reverse of R101
+#entry(
+#    index = 102,
+#    label = "H2CXOH + HX <=> CH3OHX + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(4.32E16, 'm^2/(mol*s)'),
+#        n = -0.403,
+#        Ea=(61086, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R102. CH3OHX is vdW CH3OH."""
+#)
+
+#endothermic - reverse of R104
+#entry(
+#    index = 103,
+#    label = "H2CXOH + Pt <=> CH2OX + HX",
+#    kinetics = SurfaceArrhenius(
+#        A=(7.58E15, 'm^2/(mol*s)'),
+#        n = -0.104,
+#        Ea=(33054, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R103. CH2OX is vdW CH2O."""
+#)
+
+entry(
+    index = 104,
+    label = "CH2OX + HX <=> H2CXOH + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(1.78E15, 'm^2/(mol*s)'),
+        n = 0.104,
+        Ea=(9205, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R104. CH2OX is vdW CH2O."""
+)

From 88fbc3d257999785df444190da0e822c55d85d89 Mon Sep 17 00:00:00 2001
From: kblondal <katrin_blondal@brown.edu>
Date: Tue, 20 Nov 2018 21:42:49 -0500
Subject: [PATCH 09/12] Added a Pt reaction library based on Deutschmann 2006
 paper

Fixed error in paper for reaction 16
---
 .../CPOX_Pt/Deutschmann2006/dictionary.txt    |  98 ++++
 .../CPOX_Pt/Deutschmann2006/reactions.py      | 543 ++++++++++++++++++
 2 files changed, 641 insertions(+)
 create mode 100644 input/kinetics/libraries/CPOX_Pt/Deutschmann2006/dictionary.txt
 create mode 100644 input/kinetics/libraries/CPOX_Pt/Deutschmann2006/reactions.py

diff --git a/input/kinetics/libraries/CPOX_Pt/Deutschmann2006/dictionary.txt b/input/kinetics/libraries/CPOX_Pt/Deutschmann2006/dictionary.txt
new file mode 100644
index 0000000000..c757d6da37
--- /dev/null
+++ b/input/kinetics/libraries/CPOX_Pt/Deutschmann2006/dictionary.txt
@@ -0,0 +1,98 @@
+
+Pt
+1 X u0 p0 c0
+
+O2
+multiplicity 3
+1 O u1 p2 c0 {2,S}
+2 O u1 p2 c0 {1,S}
+
+
+CH4
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+
+
+H2
+1 H u0 p0 c0 {2,S}
+2 H u0 p0 c0 {1,S}
+
+
+H2O
+1 O u0 p2 c0 {2,S} {3,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+
+H2OX
+1 X u0 p0 c0
+2 O u0 p2 c0 {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+
+
+CO
+1 C u0 p1 c-1 {2,T}
+2 O u0 p1 c+1 {1,T}
+
+
+CO2
+1 C u0 p0 c0 {2,D} {3,D}
+2 O u0 p2 c0 {1,D}
+3 O u0 p2 c0 {1,D}
+
+
+CO2X
+1 X u0 p0 c0
+2 C u0 p0 c0 {3,D} {4,D}
+3 O u0 p2 c0 {2,D}
+4 O u0 p2 c0 {2,D}
+
+
+OX
+1 X u0 p0 c0 {2,D}
+2 O u0 p2 c0 {1,D}
+
+
+CH3X
+1 C u0 p0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 {1,S}
+3 H u0 p0 {1,S}
+4 H u0 p0 {1,S}
+5 X u0 p0 {1,S}
+
+CH2X
+1 C u0 p0 {2,S} {3,S} {4,D}
+2 H u0 p0 {1,S}
+3 H u0 p0 {1,S}
+4 X u0 p0 {1,D}
+
+CHX
+1 C u0 p0 {2,S} {3,T}
+2 H u0 p0 {1,S}
+3 X u0 p0 {1,T}
+
+CX
+1 C u0 p0 {2,Q}
+2 X u0 p0 {1,Q}
+
+HX
+1 H u0 p0 {2,S}
+2 X u0 p0 {1,S}
+
+
+HOX
+1 O u0 p2 {2,S} {3,S}
+2 H u0 p0 {1,S}
+3 X u0 p0 {1,S}
+
+
+OCX
+1 C u0 p0 {2,D} {3,D}
+2 O u0 p2 {1,D} 
+3 X u0 p0 {1,D} 
+
+
diff --git a/input/kinetics/libraries/CPOX_Pt/Deutschmann2006/reactions.py b/input/kinetics/libraries/CPOX_Pt/Deutschmann2006/reactions.py
new file mode 100644
index 0000000000..a15b9ce0e6
--- /dev/null
+++ b/input/kinetics/libraries/CPOX_Pt/Deutschmann2006/reactions.py
@@ -0,0 +1,543 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Deutschmann_Pt"
+shortDesc = u""
+longDesc = u"""
+test surface mechanism: based upon Olaf Deutschmann's work:
+"Modeling the high-temperature catalytic partial oxidation of methane over platinum gauze: Detailed gas-phase and surface chemistries coupled with 3D flow field simulations"
+Quiceno et al
+Applied Catalysis, 2006, 303, 166-176
+"""
+
+entry(
+    index = 1,
+    label = "H2 + Pt + Pt <=> HX + HX",
+    kinetics = StickingCoefficient(
+        A = 4.6E-2,
+        n = 0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R1"""
+)
+
+#CFG: O2 is a special case: we need to treat it separately
+entry(
+    index = 2,
+    label = "O2 + Pt + Pt <=> OX + OX",
+    kinetics = SurfaceArrhenius(
+        A=(1.89E17, 'm^2/(mol*s)'),
+        n = -0.5,
+        Ea=(0.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R2"""
+)
+
+#endothermic - reverse of R34
+#entry(
+#    index = 3,
+#    label = "CH4 + Pt + Pt <=> CH3X + HX",
+#    kinetics = StickingCoefficient(
+#        A = 9.0E-4,
+#        n = 0,
+#        Ea=(72000, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R3"""
+#)
+
+entry(
+    index = 4,
+    label = "CH4 + OX + Pt <=> CH3X + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(5.0E14, 'm^2/(mol*s)'),
+        n = 0.7,
+        Ea=(42000.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R4"""
+)
+
+entry(
+    index = 5,
+    label = "CH4 + HOX + Pt <=> CH3X + H2OX",
+    kinetics = StickingCoefficient(
+        A = 1.0,
+        n = 0,
+        Ea=(10000, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R5"""
+)
+
+entry(
+    index = 6,
+    label = "H2O + Pt <=> H2OX",
+    kinetics = StickingCoefficient(
+        A = 7.5E-1,
+        n = 0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R6. H2OX is vdW H2O."""
+)
+
+entry(
+    index = 7,
+    label = "CO2 + Pt <=> CO2X",
+    kinetics = StickingCoefficient(
+        A = 5.0E-3,
+        n = 0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R7. H2OX is vdW CO2."""
+)
+
+#CFG: CO is a special case: we need to treat it separately
+entry(
+    index = 8,
+    label = "CO + Pt <=> OCX",
+    kinetics = StickingCoefficient(
+        A = 8.4E-1,
+        n = 0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R8"""
+)
+
+
+#endothermic - reverse of R1
+#entry(
+#    index = 9,
+#    label = "HX + HX <=> Pt + Pt + H2",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.7E17, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(67400.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R9"""
+#)
+
+#endothermic - reverse of R2
+#entry(
+#    index = 10,
+#    label = "OX + OX <=> Pt + Pt + O2",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.7E17, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(235500.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R10"""
+#)
+
+#endothermic - reverse of R6
+#entry(
+#    index = 11,
+#    label = "H2OX <=> H2O + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(4.5E8, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(41800.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R11. H2OX is vdW H2O."""
+#)
+
+#endothermic - reverse of R8
+#entry(
+#    index = 12,
+#    label = "OCX <=> CO + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.0E11, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(146000.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R12"""
+#)
+
+#endothermic - reverse of R7
+#entry(
+#    index = 13,
+#    label = "CO2X <=> CO2 + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.0E9, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(27100.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R13. CO2X is vdW CO2."""
+#)
+
+entry(
+    index = 14,
+    label = "CX + OX <=> OCX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(3.7E15, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R14"""
+)
+
+#endothermic - reverse of R14
+#entry(
+#    index = 15,
+#    label = "OCX + Pt <=> CX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.7E15, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(236500, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R15"""
+#)
+
+#There is an error in the paper. This value is consistent with the file on the DETCHEM mechanisms website.
+entry(
+    index = 16,
+    label = "OCX + OX <=> CO2X + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(3.7E17, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(117600, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R16. CO2X is vdW CO2."""
+)
+
+
+#endothermic - reverse of R16
+#entry(
+#    index = 17,
+#    label = "CO2X + Pt <=> OCX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.7E15, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(173300, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R17. CO2X is vdW CO2."""
+#)
+
+#endothermic - reverse of R19
+#entry(
+#    index = 18,
+#    label = "OCX + HOX <=> CO2X + HX",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.0E15, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(38700, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R18. CO2X is vdW CO2."""
+#)
+
+
+entry(
+    index = 19,
+    label = "CO2X + HX <=> OCX + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(1.0E15, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(8400, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R19. CO2X is vdW CO2."""
+)
+
+#endothermic - reverse of R21
+#entry(
+#    index = 20,
+#    label = "CH3X + Pt <=> CH2X + HX",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.26E18, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(70300, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R20"""
+#)
+
+entry(
+    index = 21,
+    label = "CH2X + HX <=> CH3X + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(3.09E18, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R21"""
+)
+
+#endothermic - reverse of R23
+#entry(
+#    index = 22,
+#    label = "CH2X + Pt <=> CHX + HX",
+#    kinetics = SurfaceArrhenius(
+#        A=(7.31E18, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(58900, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R22"""
+#)
+
+
+entry(
+    index = 23,
+    label = "CHX + HX <=> CH2X + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(3.09E18, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R23"""
+)
+
+entry(
+    index = 24,
+    label = "CHX + Pt <=> CX + HX",
+    kinetics = SurfaceArrhenius(
+        A=(3.09E18, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R24"""
+)
+
+#endothermic - reverse of R24
+#entry(
+#    index = 25,
+#    label = "CX + HX <=> CHX + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.25E18, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(138000, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R25"""
+#)
+
+entry(
+    index = 26,
+    label = "HX + OX <=> HOX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(1.28E17, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(11200, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R26"""
+)
+
+#endothermic - reverse of R26
+#entry(
+#    index = 27,
+#    label = "HOX + Pt <=> HX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(7.39E15, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(77300, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R27"""
+#)
+
+#endothermic - reverse of R33
+#entry(
+#    index = 28,
+#    label = "H2OX + Pt <=> HX + HOX",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.15E15, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(101400, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R28. H2OX is vdW H2O."""
+#)
+
+#endothermic - reverse of R30
+#entry(
+#    index = 29,
+#    label = "HOX + HOX <=> H2OX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(7.4E16, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(74000, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R29. H2OX is vdW H2O."""
+#)
+
+
+entry(
+    index = 30,
+    label = "H2OX + OX <=> HOX + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(1.0E16, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(43100, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R30. H2OX is vdW H2O."""
+)
+
+
+#endothermic - reverse of R32
+#entry(
+#    index = 31,
+#    label = "H2 + CX <=> CH2X",
+#    kinetics = StickingCoefficient(
+#        A = 4.0E-2,
+#        n = 0,
+#        Ea=(29700, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R31"""
+#)
+
+entry(
+    index = 32,
+    label = "CH2X <=> H2 + CX",
+    kinetics = SurfaceArrhenius(
+        A=(7.69E9, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(25100, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R32"""
+)
+
+entry(
+    index = 33,
+    label = "HX + HOX <=> H2OX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(2.04E17, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(66220, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R33. H2OX is vdW H2O."""
+)
+
+
+entry(
+    index = 34,
+    label = "CH3X + HX <=> CH4 + Pt + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(3.3E17, 'm^2/(mol*s)'),
+        n = 0,
+        Ea=(50000, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R34"""
+)
+
+#endothermic - reverse of R5
+#entry(
+#    index = 35,
+#    label = "CH3X + H2OX <=> CH4 + HOX + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.7E17, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(110600, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R35. H2OX is vdW H2O."""
+#)
+
+#endothermic - reverse of R4
+#entry(
+#    index = 36,
+#    label = "CH3X + HOX <=> CH4 + OX + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.7E17, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(87900, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R36"""
+#)

From dc80af5a9282f2814b5fc48edcc7f6d2331aea6c Mon Sep 17 00:00:00 2001
From: kblondal <katrin_blondal@brown.edu>
Date: Wed, 21 Nov 2018 17:55:46 -0500
Subject: [PATCH 10/12] Added a Pt reaction library based on Vlachos(2007)
 paper

Fixed a species name typo in two places
---
 .../CPOX_Pt/Vlachos2007/dictionary.txt        |  225 +++
 .../CPOX_Pt/Vlachos2007/reactions.py          | 1541 +++++++++++++++++
 2 files changed, 1766 insertions(+)
 create mode 100644 input/kinetics/libraries/CPOX_Pt/Vlachos2007/dictionary.txt
 create mode 100644 input/kinetics/libraries/CPOX_Pt/Vlachos2007/reactions.py

diff --git a/input/kinetics/libraries/CPOX_Pt/Vlachos2007/dictionary.txt b/input/kinetics/libraries/CPOX_Pt/Vlachos2007/dictionary.txt
new file mode 100644
index 0000000000..8fed0f644f
--- /dev/null
+++ b/input/kinetics/libraries/CPOX_Pt/Vlachos2007/dictionary.txt
@@ -0,0 +1,225 @@
+
+Pt
+1 X u0 p0 c0
+
+O2
+multiplicity 3
+1 O u1 p2 c0 {2,S}
+2 O u1 p2 c0 {1,S}
+
+
+CH4
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+
+
+H2
+1 H u0 p0 c0 {2,S}
+2 H u0 p0 c0 {1,S}
+
+
+
+H2O
+1 O u0 p2 c0 {2,S} {3,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+
+H2OX
+1 X u0 p0 c0
+2 O u0 p2 c0 {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+
+
+CO
+1 C u0 p1 c-1 {2,T}
+2 O u0 p1 c+1 {1,T}
+
+
+CO2
+1 C u0 p0 c0 {2,D} {3,D}
+2 O u0 p2 c0 {1,D}
+3 O u0 p2 c0 {1,D}
+
+
+CO2X
+1 X u0 p0 c0
+2 C u0 p0 c0 {3,D} {4,D}
+3 O u0 p2 c0 {2,D}
+4 O u0 p2 c0 {2,D}
+
+
+CH2O
+1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 O u0 p2 c0 {1,D}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+CH2OX
+1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 O u0 p2 c0 {1,D}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 X u0 p0 c0
+
+
+CH3OH
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 O u0 p2 c0 {1,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+
+CH3OHX
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 O u0 p2 c0 {1,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 X u0 p0 c0 
+
+
+O
+1 O u2 p2 c0
+
+OX
+1 X u0 p0 c0 {2,D}
+2 O u0 p2 c0 {1,D}
+
+CH3
+1 C u1 p0 {2,S} {3,S} {4,S}
+2 H u0 p0 {1,S}
+3 H u0 p0 {1,S}
+4 H u0 p0 {1,S}
+
+CH3X
+1 C u0 p0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 {1,S}
+3 H u0 p0 {1,S}
+4 H u0 p0 {1,S}
+5 X u0 p0 {1,S}
+
+CH2
+1 C u2 p0 {2,S} {3,S} 
+2 H u0 p0 {1,S}
+3 H u0 p0 {1,S}
+
+CH2X
+1 C u0 p0 {2,S} {3,S} {4,D}
+2 H u0 p0 {1,S}
+3 H u0 p0 {1,S}
+4 X u0 p0 {1,D}
+
+CH
+1 C u3 p0 {2,S}
+2 H u0 p0 {1,S}
+
+CHX
+1 C u0 p0 {2,S} {3,T}
+2 H u0 p0 {1,S}
+3 X u0 p0 {1,T}
+
+C
+1 C u2 p1 c0
+
+CX
+1 C u0 p0 {2,Q}
+2 X u0 p0 {1,Q}
+
+H
+1 H u1 p0 c0
+
+HX
+1 H u0 p0 {2,S}
+2 X u0 p0 {1,S}
+
+
+OH
+1 O u1 p2 {2,S}
+2 H u0 p0 {1,S}
+
+
+HOX
+1 O u0 p2 {2,S} {3,S}
+2 H u0 p0 {1,S}
+3 X u0 p0 {1,S}
+
+
+OCX
+1 C u0 p0 {2,D} {3,D}
+2 O u0 p2 {1,D} 
+3 X u0 p0 {1,D} 
+
+COOH
+1 C u1 p0 {2,D} {3,S}
+2 O u0 p2 {1,D}
+3 O u0 p2 {1,S} {4,S}
+4 H u0 p0 {3,S}
+
+HOCXO
+1 C u0 p0 {2,D} {3,S} {5,S}
+2 O u0 p2 {1,D}
+3 O u0 p2 {1,S} {4,S}
+4 H u0 p0 {3,S}
+5 X u0 p0 {1,S}
+
+HCOO
+1 C u0 p0 c0  {2,D} {3,S} {4,S}
+2 O u0 p2 c0  {1,D}
+3 O u0 p3 c-1 {1,S} 
+4 H u0 p0 c0  {1,S}
+
+OCHXOX
+1 C u0 p0 c0  {2,S} {3,S} {4,S}
+2 O u0 p3 c-1 {1,S}
+3 H u0 p0 c0  {1,S}
+4 X u0 p0 c0  {1,S}
+5 O u0 p2 c0  {1,S} {6,S}
+6 X u0 p0 c0  {5,S}
+
+CH3O
+1 C u0 p0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 {1,S}
+3 H u0 p0 {1,S}
+4 H u0 p0 {1,S}
+5 O u1 p2 {1,S}
+
+CH3OX
+1 C u0 p0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 {1,S}
+3 H u0 p0 {1,S}
+4 H u0 p0 {1,S}
+5 O u0 p2 {1,S} {6,S}
+6 X u0 p0 {5,S}
+
+HCO
+1 C u1 p0 {2,D} {3,S}
+2 O u0 p2 {1,D}
+3 H u0 p0 {1,S}
+
+CXHO
+1 C u0 p0 {2,D} {3,S} {4,S}
+2 O u0 p2 {1,D}
+3 H u0 p0 {1,S}
+4 X u0 p0 {1,S}
+
+CH2OH
+1 C u1 p0 c0 {2,S} {3,S} {4,S}
+2 O u0 p2 c0 {1,S} {5,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+
+H2CXOH
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S}
+2 O u0 p2 c0 {1,S} {5,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 X u0 p0 c0 {1,S}
\ No newline at end of file
diff --git a/input/kinetics/libraries/CPOX_Pt/Vlachos2007/reactions.py b/input/kinetics/libraries/CPOX_Pt/Vlachos2007/reactions.py
new file mode 100644
index 0000000000..8e8f1dbcc5
--- /dev/null
+++ b/input/kinetics/libraries/CPOX_Pt/Vlachos2007/reactions.py
@@ -0,0 +1,1541 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Vlachos_Pt"
+shortDesc = u""
+longDesc = u"""
+test surface mechanism: based upon D.G. Vlachos' work:
+"A Catalytic Reaction Mechanism for Methane Partial Oxidation at Short Contact Times, Reforming, and Combustion, and for Oxygenate Decomposition and Oxidation on Platinum"
+Mhadeshwar and Vlachos
+Ind. Eng. Chem. Res., 2007, 56, 5310-5324
+
+Note: The pre-exponential values are for surface coverage 2.72E-5 mol/m2 (same as in the Deutschmann 2006 mechanism). The pre-exponenitals listed here are calculated as follows: A = A_from_paper/(surface coverage)*(300K)^n), where n is the given temperature exponent. The activation energy is for 300K and does not include coverage or temperature dependence terms. Also note that the activation energy was converted from kcal/mol to J/mol.
+"""
+
+#Oxygen Adsorption-Desorption Steps
+#CFG: O2 is a special case: we need to treat it separately
+entry(
+    index = 1,
+    label = "O2 + Pt + Pt <=> OX + OX",
+    kinetics = StickingCoefficient(
+        A = 5.42E-2,
+        n = 0.766,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R1"""
+)
+
+#endothermic - reverse of R1
+#entry(
+#    index = 2,
+#    label = "OX + OX <=> O2 + Pt + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.90E19, 'm^2/(mol*s)'),
+#        n = -0.796,
+#        Ea=(212966.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R2"""
+#)
+
+
+entry(
+    index = 3,
+    label = "O + Pt <=> OX",
+    kinetics = StickingCoefficient(
+        A = 4.91E-2,
+        n = 0.25,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R3"""
+)
+
+#endothermic - reverse of R3
+#entry(
+#    index = 4,
+#    label = "OX <=> O + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.20E18, 'm^2/(mol*s)'),
+#        n = -0.25,
+#        Ea=(355640.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R4"""
+#)
+
+
+#CO Oxidation on Platinum
+#CFG: CO is a special case: we need to treat it separately
+entry(
+    index = 5,
+    label = "CO + Pt <=> OCX",
+    kinetics = StickingCoefficient(
+        A = 1.0E0,
+        n = 0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R5"""
+)
+
+#endothermic - reverse of R5
+#entry(
+#    index = 6,
+#    label = "OCX <=> CO + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.60E21, 'm^2/(mol*s)'),
+#        n = -0.5,
+#        Ea=(167360.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R6"""
+#)
+
+entry(
+    index = 7,
+    label = "CO2 + Pt <=> CO2X",
+    kinetics = StickingCoefficient(
+        A = 1.95E-1,
+        n = 0.25,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R7. CO2X is vdW CO2."""
+)
+
+
+#endothermic - reverse of R7
+#entry(
+#    index = 8,
+#    label = "CO2X <=> CO2 + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.54E17, 'm^2/(mol*s)'),
+#        n = -0.25,
+#        Ea=(15062.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R8. CO2X is vdW CO2."""
+#)
+
+#endothermic - reverse of R10
+#entry(
+#    index = 9,
+#    label = "CO2X + Pt <=> OCX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.61E14, 'm^2/(mol*s)'),
+#        n = 0.177,
+#        Ea=(110039.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R9. CO2X is vdW CO2."""
+#)
+
+entry(
+    index = 10,
+    label = "OCX + OX <=> CO2X + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(2.41E16, 'm^2/(mol*s)'),
+        n = -0.177,
+        Ea=(86190.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R10. CO2X is vdW CO2."""
+)
+
+
+#H2 Oxidation on Platinum
+entry(
+    index = 11,
+    label = "H2 + Pt + Pt <=> HX + HX",
+    kinetics = StickingCoefficient(
+        A = 1.29E-1,
+        n = 0.858,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R11"""
+)
+
+#endothermic - reverse of R11
+#entry(
+#    index = 12,
+#    label = "HX + HX <=> H2 + Pt + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.94E17, 'm^2/(mol*s)'),
+#        n = -0.001,
+#        Ea=(82843, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R12"""
+#)
+
+#endothermic - reverse of R14
+#entry(
+#    index = 13,
+#    label = "HOX + Pt <=> HX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.65E12, 'm^2/(mol*s)'),
+#        n = 1.872,
+#        Ea=(113386, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R13"""
+#)
+
+
+entry(
+    index = 14,
+    label = "HX + OX <=> HOX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(6.63E15, 'm^2/(mol*s)'),
+        n = 0.624,
+        Ea=(36819.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R14"""
+)
+
+#endothermic - reverse of R16
+#entry(
+#    index = 15,
+#    label = "H2OX + Pt <=> HX + HOX",
+#    kinetics = SurfaceArrhenius(
+#        A=(6.74E17, 'm^2/(mol*s)'),
+#        n = -0.118,
+#        Ea=(74475, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R15. H2OX is vdW H2O."""
+#)
+
+entry(
+    index = 16,
+    label = "HX + HOX <=> H2OX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(1.46E20, 'm^2/(mol*s)'),
+        n = -1.049,
+        Ea=(56484.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R16. H2OX is vdW H2O."""
+)
+
+entry(
+    index = 17,
+    label = "H2OX + OX <=> HOX + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(9.96E14, 'm^2/(mol*s)'),
+        n = 0.082,
+        Ea=(36819.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R17. H2OX is vdW H2O."""
+)
+
+
+#endothermic - reverse of R17
+#entry(
+#    index = 18,
+#    label = "HOX + HOX <=> H2OX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(9.79E13, 'm^2/(mol*s)'),
+#        n = 0.325,
+#        Ea=(94977, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R18. H2OX is vdW H2O."""
+#)
+
+entry(
+    index = 19,
+    label = "OH + Pt <=> HOX",
+    kinetics = StickingCoefficient(
+        A = 9.99E-1,
+        n = 2.0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R19"""
+)
+
+#endothermic - reverse of R19
+#entry(
+#    index = 20,
+#    label = "HOX <=> OH + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.88E13, 'm^2/(mol*s)'),
+#        n = 2.0,
+#        Ea=(263592, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R20"""
+#)
+
+entry(
+    index = 21,
+    label = "H2O + Pt <=> H2OX",
+    kinetics = StickingCoefficient(
+        A = 1.08E-1,
+        n = 1.162,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R21. H2OX is vdW H2O."""
+)
+
+#endothermic - reverse of R21
+#entry(
+#    index = 22,
+#    label = "H2OX <=> H2O + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.98E13, 'm^2/(mol*s)'),
+#        n = 1.372,
+#        Ea=(41840, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R22. H2OX is vdW H2O."""
+#)
+
+entry(
+    index = 23,
+    label = "H + Pt <=> HX",
+    kinetics = StickingCoefficient(
+        A = 3.84E-1,
+        n = 1.832,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R23"""
+)
+
+#endothermic - reverse of R23
+#entry(
+#    index = 24,
+#    label = "HX <=> H + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.35E13, 'm^2/(mol*s)'),
+#        n = 1.890,
+#        Ea=(259408, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R24"""
+#)
+
+
+#Coupling between CO and H2 Chemistries on Platinum
+entry(
+    index = 25,
+    label = "CO2X + HX <=> OCX + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(6.10E14, 'm^2/(mol*s)'),
+        n = -0.531,
+        Ea=(25104.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R25. CO2X is vdW CO2."""
+)
+
+#endothermic - reverse of R25
+#entry(
+#    index = 26,
+#    label = "OCX + HOX <=> CO2X + HX",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.23E12, 'm^2/(mol*s)'),
+#        n = 0.531,
+#        Ea=(77404, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R26. CO2X is vdW CO2."""
+#)
+
+entry(
+    index = 27,
+    label = "COOH + Pt <=> HOCXO",
+    kinetics = StickingCoefficient(
+        A = 6.34E-2,
+        n = -0.089,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R27"""
+)
+
+#endothermic - reverse of R27
+#entry(
+#    index = 28,
+#    label = "HOCXO <=> COOH + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.48E17, 'm^2/(mol*s)'),
+#        n = 0.089,
+#        Ea=(231375, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R28"""
+#)
+
+
+entry(
+    index = 29,
+    label = "HOCXO + Pt <=> OCX + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(2.70E13, 'm^2/(mol*s)'),
+        n = 0.024,
+        Ea=(22175.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R29"""
+)
+
+#endothermic - reverse of R29
+#entry(
+#    index = 30,
+#    label = "OCX + HOX <=> HOCXO + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.02E13, 'm^2/(mol*s)'),
+#        n = -0.024,
+#        Ea=(79914, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R30"""
+#)
+
+entry(
+    index = 31,
+    label = "HOCXO + Pt <=> CO2X + HX",
+    kinetics = SurfaceArrhenius(
+        A=(1.70E14, 'm^2/(mol*s)'),
+        n = 0.549,
+        Ea=(4184.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R31. CO2X is vdW CO2."""
+)
+
+#endothermic - reverse of R31
+#entry(
+#    index = 32,
+#    label = "CO2X + HX <=> HOCXO + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(7.95E16, 'm^2/(mol*s)'),
+#        n = -0.549,
+#        Ea=(10042, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R32. CO2X is vdW CO2."""
+#)
+
+#endothermic - reverse of R34
+#entry(
+#    index = 33,
+#    label = "OCX + H2OX <=> HOCXO + HX",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.44E14, 'm^2/(mol*s)'),
+#        n = 0.492,
+#        Ea=(99161, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R33. H2OX is vdW H2O."""
+#)
+
+
+entry(
+    index = 34,
+    label = "HOCXO + HX <=> OCX + H2OX",
+    kinetics = SurfaceArrhenius(
+        A=(5.51E16, 'm^2/(mol*s)'),
+        n = -0.492,
+        Ea=(23430, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R34. H2OX is vdW H2O."""
+)
+
+#endothermic - reverse of R36
+#entry(
+#    index = 35,
+#    label = "CO2X + HOX <=> HOCXO + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.13E15, 'm^2/(mol*s)'),
+#        n = 0.097,
+#        Ea=(110876, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R35. CO2X is vdW CO2."""
+#)
+
+entry(
+    index = 36,
+    label = "HOCXO + OX <=> CO2X + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(1.20E16, 'm^2/(mol*s)'),
+        n = -0.097,
+        Ea=(29288, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R36. CO2X is vdW CO2."""
+)
+
+#endothermic - reverse of R38
+#entry(
+#    index = 37,
+#    label = "CO2X + H2OX <=> HOCXO + HOX",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.80E15, 'm^2/(mol*s)'),
+#        n = -0.031,
+#        Ea=(73220, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R37. CO2X is vdW CO2 and H2OX is vdW H2O."""
+#)
+
+entry(
+    index = 38,
+    label = "HOCXO + HOX <=> CO2X + H2OX",
+    kinetics = SurfaceArrhenius(
+        A=(3.57E15, 'm^2/(mol*s)'),
+        n = 0.031,
+        Ea=(49790, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R38. CO2X is vdW CO2 and H2OX is vdW H2O."""
+)
+
+entry(
+    index = 39,
+    label = "HCOO + Pt + Pt <=> OXCHOX",
+    kinetics = StickingCoefficient(
+        A = 1.46E-1,
+        n = 0.201,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R39"""
+)
+
+#endothermic - reverse of R39
+#entry(
+#    index = 40,
+#    label = "OXCHOX <=> HCOO + Pt + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.60E17, 'm^2/(mol*s)'),
+#        n = -0.201,
+#        Ea=(221752, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R40"""
+#)
+
+#endothermic - reverse of R42
+#entry(
+#    index = 41,
+#    label = "CO2X + HX <=> OXCHOX",
+#    kinetics = SurfaceArrhenius(
+#        A=(4.57E16, 'm^2/(mol*s)'),
+#        n = -0.422,
+#        Ea=(77404, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R41"""
+#)
+
+entry(
+    index = 42,
+    label = "OXCHOX <=> CO2X + HX",
+    kinetics = SurfaceArrhenius(
+        A=(2.96E14, 'm^2/(mol*s)'),
+        n = 0.422,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R42"""
+)
+
+#endothermic - reverse of R44
+#entry(
+#    index = 43,
+#    label = "CO2X + HOX + Pt <=> OXCHOX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.91E14, 'm^2/(mol*s)'),
+#        n = 0.236,
+#        Ea=(153971, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R43. CO2X is vdW CO2."""
+#)
+
+entry(
+    index = 44,
+    label = "OXCHOX + OX <=> CO2X + HOX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(2.29E16, 'm^2/(mol*s)'),
+        n = -0.236,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R44. CO2X is vdW CO2."""
+)
+
+#endothermic - reverse of R46
+#entry(
+#    index = 45,
+#    label = "CO2X + H2OX + Pt <=> OXCHOX + HOX",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.18E15, 'm^2/(mol*s)'),
+#        n = 0.095,
+#        Ea=(107947, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R45. CO2X is vdW CO2 and H2OX is vdW H2O."""
+#)
+
+entry(
+    index = 46,
+    label = "OXCHOX + HOX <=> CO2X + H2OX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(6.24E15, 'm^2/(mol*s)'),
+        n = -0.095,
+        Ea=(12552, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R46. CO2X is vdW CO2."""
+)
+
+#CH4 Oxidation and Reforming on Platinum
+entry(
+    index = 47,
+    label = "C + Pt <=> CX",
+    kinetics = StickingCoefficient(
+        A = 1.64E-2,
+        n = 0.156,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R47"""
+)
+
+#endothermic - reverse of R47
+#entry(
+#    index = 48,
+#    label = "CX <=> C + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.85E18, 'm^2/(mol*s)'),
+#        n = -0.156,
+#        Ea=(659817, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R48"""
+#)
+
+
+entry(
+    index = 49,
+    label = "CH + Pt <=> CHX",
+    kinetics = StickingCoefficient(
+        A = 1.35E-2,
+        n = 0.051,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R49"""
+)
+
+#endothermic - reverse of R49
+#entry(
+#    index = 50,
+#    label = "CHX <=> CH + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.57E18, 'm^2/(mol*s)'),
+#        n = -0.051,
+#        Ea=(657306, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R50"""
+#)
+
+entry(
+    index = 51,
+    label = "CH2 + Pt <=> CH2X",
+    kinetics = StickingCoefficient(
+        A = 4.50E-2,
+        n = 0.118,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R51"""
+)
+
+#endothermic - reverse of R51
+#entry(
+#    index = 52,
+#    label = "CH2X <=> CH2 + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.13E18, 'm^2/(mol*s)'),
+#        n = -0.118,
+#        Ea=(383254, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R52"""
+#)
+
+entry(
+    index = 53,
+    label = "CH3 + Pt <=> CH3X",
+    kinetics = StickingCoefficient(
+        A = 1.60E-1,
+        n = -0.099,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R53"""
+)
+
+#endothermic - reverse of R53
+#entry(
+#    index = 54,
+#    label = "CH3X <=> CH3 + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(9.27E16, 'm^2/(mol*s)'),
+#        n = 0.099,
+#        Ea=(189535, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R54"""
+#)
+
+entry(
+    index = 55,
+    label = "CH4 + Pt + Pt <=> CH3X + HX",
+    kinetics = StickingCoefficient(
+        A = 1.16E-1,
+        n = 0.154,
+        Ea=(37656, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R55"""
+)
+
+#endothermic - reverse of R55
+#entry(
+#    index = 56,
+#    label = "CH3X + HX <=> CH4 + Pt + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.42E15, 'm^2/(mol*s)'),
+#        n = -0.154,
+#        Ea=(47279, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R56"""
+#)
+
+#endothermic - reverse of R58
+#entry(
+#    index = 57,
+#    label = "CH3X + Pt <=> CH2X + HX",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.74E14, 'm^2/(mol*s)'),
+#        n = 0.419,
+#        Ea=(66107, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R57"""
+#)
+
+entry(
+    index = 58,
+    label = "CH2X + HX <=> CH3X + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(3.61E16, 'm^2/(mol*s)'),
+        n = -0.419,
+        Ea=(55647, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R58"""
+)
+
+entry(
+    index = 59,
+    label = "CH2X + Pt <=> CHX + HX",
+    kinetics = SurfaceArrhenius(
+        A=(5.41E14, 'm^2/(mol*s)'),
+        n = 0.222,
+        Ea=(37656, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R59"""
+)
+
+#endothermic - reverse of R59
+#entry(
+#    index = 60,
+#    label = "CHX + HX <=> CH2X + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.50E16, 'm^2/(mol*s)'),
+#        n = -0.222,
+#        Ea=(148114, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R60"""
+#)
+
+#endothermic - reverse of R62
+#entry(
+#    index = 61,
+#    label = "CHX + Pt <=> CX + HX",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.46E14, 'm^2/(mol*s)'),
+#        n = 0.398,
+#        Ea=(130959, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R61"""
+#)
+
+entry(
+    index = 62,
+    label = "CX + HX <=> CHX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(7.01E16, 'm^2/(mol*s)'),
+        n = -0.398,
+        Ea=(55229, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R62"""
+)
+
+entry(
+    index = 63,
+    label = "CH3X + OX <=> CH2X + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(2.69E16, 'm^2/(mol*s)'),
+        n = -0.230,
+        Ea=(45187, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R63"""
+)
+
+#endothermic - reverse of R63
+#entry(
+#    index = 64,
+#    label = "CH2X + HOX <=> CH3X + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.04E14, 'm^2/(mol*s)'),
+#        n = 0.230,
+#        Ea=(111294, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R64"""
+#)
+
+#endothermic - reverse of R66
+#entry(
+#    index = 65,
+#    label = "CHX + HOX <=> CH2X + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.81E14, 'm^2/(mol*s)'),
+#        n = 0.414,
+#        Ea=(187025, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R65"""
+#)
+
+entry(
+    index = 66,
+    label = "CH2X + OX <=> CHX + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(3.55E16, 'm^2/(mol*s)'),
+        n = -0.414,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R66"""
+)
+
+entry(
+    index = 67,
+    label = "CX + HOX <=> CHX + OX",
+    kinetics = SurfaceArrhenius(
+        A=(6.48E14, 'm^2/(mol*s)'),
+        n = 0.225,
+        Ea=(115897, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R67"""
+)
+
+#reverse of R67
+#entry(
+#    index = 68,
+#    label = "CHX + OX <=> CX + HOX",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.08E16, 'm^2/(mol*s)'),
+#        n = -0.225,
+#        Ea=(115060, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R68"""
+#)
+
+#endothermic - reverse of R70
+#entry(
+#    index = 69,
+#    label = "CH2X + H2OX <=> CH3X + HOX",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.71E15, 'm^2/(mol*s)'),
+#        n = 0.099,
+#        Ea=(58994, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R69. H2OX is vdW H2O."""
+#)
+
+entry(
+    index = 70,
+    label = "CH2X + H2OX <=> CH3X + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(7.90E15, 'm^2/(mol*s)'),
+        n = -0.099,
+        Ea=(51463, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R70. H2OX is vdW H2O."""
+)
+
+#endothermic - reverse of R72
+#entry(
+#    index = 71,
+#    label = "CHX + H2OX <=> CH2X + HOX",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.43E15, 'm^2/(mol*s)'),
+#        n = 0.269,
+#        Ea=(142256, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R71. H2OX is vdW H2O."""
+#)
+
+entry(
+    index = 72,
+    label = "CH2X + HOX <=> CHX + H2OX",
+    kinetics = SurfaceArrhenius(
+        A=(9.42E15, 'm^2/(mol*s)'),
+        n = -0.269,
+        Ea=(13807, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R72. H2OX is vdW H2O."""
+)
+
+entry(
+    index = 73,
+    label = "CX + H2OX <=> CHX + HOX",
+    kinetics = SurfaceArrhenius(
+        A=(2.29E15, 'm^2/(mol*s)'),
+        n = 0.090,
+        Ea=(65270, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R73. H2OX is vdW H2O."""
+)
+
+#endothermic - reverse of R73
+#entry(
+#    index = 74,
+#    label = "CHX + HOX <=> CX + H2OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.90E15, 'm^2/(mol*s)'),
+#        n = -0.090,
+#        Ea=(122591, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R74. H2OX is vdW H2O."""
+#)
+
+#endothermic - reverse of R76
+#entry(
+#    index = 75,
+#    label = "OCX + Pt <=> CX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(7.28E14, 'm^2/(mol*s)'),
+#        n = 0.468,
+#        Ea=(321331, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R75"""
+#)
+
+entry(
+    index = 76,
+    label = "CX + OX <=> OCX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(1.86E16, 'm^2/(mol*s)'),
+        n = -0.468,
+        Ea=(93303, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R76"""
+)
+
+#endothermic - reverse of R78
+#entry(
+#    index = 77,
+#    label = "OCX + HX <=> CHX + OX",
+#    kinetics = SurfaceArrhenius(
+#        A=(7.58E15, 'm^2/(mol*s)'),
+#        n = 0.073,
+#        Ea=(191627, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R77"""
+#)
+
+entry(
+    index = 78,
+    label = "CHX + OX <=> OCX + HX",
+    kinetics = SurfaceArrhenius(
+        A=(1.79E15, 'm^2/(mol*s)'),
+        n = -0.073,
+        Ea=(38911, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R78"""
+)
+
+#endothermic - reverse of R80
+#entry(
+#    index = 79,
+#    label = "OCX + HX <=> CX + HOX",
+#    kinetics = SurfaceArrhenius(
+#        A=(4.77E16, 'm^2/(mol*s)'),
+#        n = -0.168,
+#        Ea=(170289, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R79"""
+#)
+
+
+#not an elementary reaction according to our families
+entry(
+    index = 80,
+    label = "CX + HOX <=> OCX + HX",
+    kinetics = SurfaceArrhenius(
+        A=(2.83E14, 'm^2/(mol*s)'),
+        n = 0.168,
+        Ea=(18410.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R80"""
+)
+
+#endothermic - reverse of R82
+#entry(
+#    index = 81,
+#    label = "OCX + OCX <=> CX + CO2X",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.32E15, 'm^2/(mol*s)'),
+#        n = 0.393,
+#        Ea=(204179, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R81. CO2X is vdW CO2."""
+#)
+
+entry(
+    index = 82,
+    label = "CX + CO2X <=> OCX + OCX",
+    kinetics = SurfaceArrhenius(
+        A=(5.81E15, 'm^2/(mol*s)'),
+        n = -0.393,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R82. CO2X is vdW CO2."""
+)
+
+#Oxygenates Decomposition on Platinum
+entry(
+    index = 83,
+    label = "CH3OH + Pt <=> CH3OHX",
+    kinetics = StickingCoefficient(
+        A = 3.34E-1,
+        n = 0.258,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R83. CH3OHX is vdW CH3OH."""
+)
+
+#endothermic - reverse of R83
+#entry(
+#    index = 84,
+#    label = "CH3OHX <=> CH3OH + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.38E17, 'm^2/(mol*s)'),
+#        n = -0.258,
+#        Ea=(39748, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R84. CH3OHX is vdW CH3OH."""
+#)
+
+entry(
+    index = 85,
+    label = "CH3O + Pt <=> CH3OX",
+    kinetics = StickingCoefficient(
+        A = 1.49E-1,
+        n = 0.054,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R85"""
+)
+
+#endothermic - reverse of R85
+#entry(
+#    index = 86,
+#    label = "CH3OX <=> CH3O + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.37E17, 'm^2/(mol*s)'),
+#        n = -0.054,
+#        Ea=(154808, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R86"""
+#)
+
+entry(
+    index = 87,
+    label = "CH2O + Pt <=> CH2OX",
+    kinetics = StickingCoefficient(
+        A = 8.77E-2,
+        n = 0.098,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R87. CH2OX is vdW CH2O."""
+)
+
+#endothermic - reverse of R87
+#entry(
+#    index = 88,
+#    label = "CH2OX <=> CH2O + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(5.18E17, 'm^2/(mol*s)'),
+#        n = -0.098,
+#        Ea=(50208, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R88. CH2OX is vdW CH2O."""
+#)
+
+entry(
+    index = 89,
+    label = "HCO + Pt <=> CXHO",
+    kinetics = StickingCoefficient(
+        A = 1.14E-2,
+        n = 0.096,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R89"""
+)
+
+#endothermic - reverse of R89
+#entry(
+#    index = 90,
+#    label = "CXHO <=> HCO + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.94E18, 'm^2/(mol*s)'),
+#        n = -0.096,
+#        Ea=(232212, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R90"""
+#)
+
+entry(
+    index = 91,
+    label = "CH2OH + Pt <=> H2CXOH",
+    kinetics = StickingCoefficient(
+        A = 5.26E-2,
+        n = 0.233,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R91"""
+)
+
+#endothermic - reverse of R91
+#entry(
+#    index = 92,
+#    label = "H2CXOH <=> CH2OH + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.87E18, 'm^2/(mol*s)'),
+#        n = -0.233,
+#        Ea=(209200, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R92"""
+#)
+
+#endothermic - reverse of R94
+#entry(
+#    index = 93,
+#    label = "CH3OHX + Pt <=> CH3OX + HX",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.61E15, 'm^2/(mol*s)'),
+#        n = 0.102,
+#        Ea=(78659, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R93. CH3OHX is vdW CH3OH."""
+#)
+
+entry(
+    index = 94,
+    label = "CH3OX + HX <=> CH3OHX + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(8.43E15, 'm^2/(mol*s)'),
+        n = -0.102,
+        Ea=(17991, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R94. CH3OHX is vdW CH3OH."""
+)
+
+entry(
+    index = 95,
+    label = "CH3OX + Pt <=> CH2OX + HX",
+    kinetics = SurfaceArrhenius(
+        A=(1.54E15, 'm^2/(mol*s)'),
+        n = 0.192,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R95. CH2OX is vdW CH2O."""
+)
+
+#endothermic - reverse of R95
+#entry(
+#    index = 96,
+#    label = "CH2OX + HX <=> CH3OX + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(8.82E15, 'm^2/(mol*s)'),
+#        n = -0.192,
+#        Ea=(61505, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R96. CH2OX is vdW CH2O."""
+#)
+
+entry(
+    index = 97,
+    label = "CH2OX + Pt <=> CXHO + HX",
+    kinetics = SurfaceArrhenius(
+        A=(5.64E14, 'm^2/(mol*s)'),
+        n = 0.270,
+        Ea=(15062, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R97. CH2OX is vdW CH2O."""
+)
+
+#endothermic - reverse of R97
+#entry(
+#    index = 98,
+#    label = "CXHO + HX <=> CH2OX + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(2.40E16, 'm^2/(mol*s)'),
+#        n = -0.270,
+#        Ea=(87864, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R98. CH2OX is vdW CH2O."""
+#)
+
+entry(
+    index = 99,
+    label = "CXHO + Pt <=> OCX + HX",
+    kinetics = SurfaceArrhenius(
+        A=(3.97E14, 'm^2/(mol*s)'),
+        n = 0.330,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R99"""
+)
+
+#endothermic - reverse of R99
+#entry(
+#    index = 100,
+#    label = "OCX + HX <=> CXHO + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.40E16, 'm^2/(mol*s)'),
+#        n = -0.330,
+#        Ea=(128867, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R100"""
+#)
+
+entry(
+    index = 101,
+    label = "CH3OHX + Pt <=> H2CXOH + HX",
+    kinetics = SurfaceArrhenius(
+        A=(3.13E14, 'm^2/(mol*s)'),
+        n = 0.403,
+        Ea=(36401, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R101. CH3OHX is vdW CH3OH."""
+)
+
+#endothermic - reverse of R101
+#entry(
+#    index = 102,
+#    label = "H2CXOH + HX <=> CH3OHX + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(4.32E16, 'm^2/(mol*s)'),
+#        n = -0.403,
+#        Ea=(61086, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R102. CH3OHX is vdW CH3OH."""
+#)
+
+#endothermic - reverse of R104
+#entry(
+#    index = 103,
+#    label = "H2CXOH + Pt <=> CH2OX + HX",
+#    kinetics = SurfaceArrhenius(
+#        A=(7.58E15, 'm^2/(mol*s)'),
+#        n = -0.104,
+#        Ea=(33054, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R103. CH2OX is vdW CH2O."""
+#)
+
+entry(
+    index = 104,
+    label = "CH2OX + HX <=> H2CXOH + Pt",
+    kinetics = SurfaceArrhenius(
+        A=(1.78E15, 'm^2/(mol*s)'),
+        n = 0.104,
+        Ea=(9205, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R104. CH2OX is vdW CH2O."""
+)

From eea8bc5662bae4ec5f6e0717c895d4dd96718289 Mon Sep 17 00:00:00 2001
From: kblondal <katrin_blondal@brown.edu>
Date: Tue, 4 Dec 2018 15:19:14 -0500
Subject: [PATCH 11/12] Renamed Pt reaction libraries and put in subfolders

---
 .../dictionary.txt}                                               | 0
 .../{Deutschmann2006_reactions.py => Deutschmann_Pt/reactions.py} | 0
 .../{Vlachos2007_dictionary.txt => Vlachos_Pt/dictionary.txt}     | 0
 .../CPOX_Pt/{Vlachos2007_reactions.py => Vlachos_Pt/reactions.py} | 0
 4 files changed, 0 insertions(+), 0 deletions(-)
 rename input/kinetics/libraries/CPOX_Pt/{Deutschmann2006_dictionary.txt => Deutschmann_Pt/dictionary.txt} (100%)
 rename input/kinetics/libraries/CPOX_Pt/{Deutschmann2006_reactions.py => Deutschmann_Pt/reactions.py} (100%)
 rename input/kinetics/libraries/CPOX_Pt/{Vlachos2007_dictionary.txt => Vlachos_Pt/dictionary.txt} (100%)
 rename input/kinetics/libraries/CPOX_Pt/{Vlachos2007_reactions.py => Vlachos_Pt/reactions.py} (100%)

diff --git a/input/kinetics/libraries/CPOX_Pt/Deutschmann2006_dictionary.txt b/input/kinetics/libraries/CPOX_Pt/Deutschmann_Pt/dictionary.txt
similarity index 100%
rename from input/kinetics/libraries/CPOX_Pt/Deutschmann2006_dictionary.txt
rename to input/kinetics/libraries/CPOX_Pt/Deutschmann_Pt/dictionary.txt
diff --git a/input/kinetics/libraries/CPOX_Pt/Deutschmann2006_reactions.py b/input/kinetics/libraries/CPOX_Pt/Deutschmann_Pt/reactions.py
similarity index 100%
rename from input/kinetics/libraries/CPOX_Pt/Deutschmann2006_reactions.py
rename to input/kinetics/libraries/CPOX_Pt/Deutschmann_Pt/reactions.py
diff --git a/input/kinetics/libraries/CPOX_Pt/Vlachos2007_dictionary.txt b/input/kinetics/libraries/CPOX_Pt/Vlachos_Pt/dictionary.txt
similarity index 100%
rename from input/kinetics/libraries/CPOX_Pt/Vlachos2007_dictionary.txt
rename to input/kinetics/libraries/CPOX_Pt/Vlachos_Pt/dictionary.txt
diff --git a/input/kinetics/libraries/CPOX_Pt/Vlachos2007_reactions.py b/input/kinetics/libraries/CPOX_Pt/Vlachos_Pt/reactions.py
similarity index 100%
rename from input/kinetics/libraries/CPOX_Pt/Vlachos2007_reactions.py
rename to input/kinetics/libraries/CPOX_Pt/Vlachos_Pt/reactions.py

From e2379c6583b9213380af06ce2192a03eca2df009 Mon Sep 17 00:00:00 2001
From: kblondal <katrin_blondal@brown.edu>
Date: Tue, 4 Dec 2018 15:37:37 -0500
Subject: [PATCH 12/12] Deleted files that are already there

---
 .../CPOX_Pt/Deutschmann_Pt/dictionary.txt     |   98 --
 .../CPOX_Pt/Deutschmann_Pt/reactions.py       |  543 ------
 .../CPOX_Pt/Vlachos_Pt/dictionary.txt         |  225 ---
 .../libraries/CPOX_Pt/Vlachos_Pt/reactions.py | 1541 -----------------
 4 files changed, 2407 deletions(-)
 delete mode 100644 input/kinetics/libraries/CPOX_Pt/Deutschmann_Pt/dictionary.txt
 delete mode 100644 input/kinetics/libraries/CPOX_Pt/Deutschmann_Pt/reactions.py
 delete mode 100644 input/kinetics/libraries/CPOX_Pt/Vlachos_Pt/dictionary.txt
 delete mode 100644 input/kinetics/libraries/CPOX_Pt/Vlachos_Pt/reactions.py

diff --git a/input/kinetics/libraries/CPOX_Pt/Deutschmann_Pt/dictionary.txt b/input/kinetics/libraries/CPOX_Pt/Deutschmann_Pt/dictionary.txt
deleted file mode 100644
index c757d6da37..0000000000
--- a/input/kinetics/libraries/CPOX_Pt/Deutschmann_Pt/dictionary.txt
+++ /dev/null
@@ -1,98 +0,0 @@
-
-Pt
-1 X u0 p0 c0
-
-O2
-multiplicity 3
-1 O u1 p2 c0 {2,S}
-2 O u1 p2 c0 {1,S}
-
-
-CH4
-1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
-2 H u0 p0 c0 {1,S}
-3 H u0 p0 c0 {1,S}
-4 H u0 p0 c0 {1,S}
-5 H u0 p0 c0 {1,S}
-
-
-H2
-1 H u0 p0 c0 {2,S}
-2 H u0 p0 c0 {1,S}
-
-
-H2O
-1 O u0 p2 c0 {2,S} {3,S}
-2 H u0 p0 c0 {1,S}
-3 H u0 p0 c0 {1,S}
-
-
-H2OX
-1 X u0 p0 c0
-2 O u0 p2 c0 {3,S} {4,S}
-3 H u0 p0 c0 {2,S}
-4 H u0 p0 c0 {2,S}
-
-
-CO
-1 C u0 p1 c-1 {2,T}
-2 O u0 p1 c+1 {1,T}
-
-
-CO2
-1 C u0 p0 c0 {2,D} {3,D}
-2 O u0 p2 c0 {1,D}
-3 O u0 p2 c0 {1,D}
-
-
-CO2X
-1 X u0 p0 c0
-2 C u0 p0 c0 {3,D} {4,D}
-3 O u0 p2 c0 {2,D}
-4 O u0 p2 c0 {2,D}
-
-
-OX
-1 X u0 p0 c0 {2,D}
-2 O u0 p2 c0 {1,D}
-
-
-CH3X
-1 C u0 p0 {2,S} {3,S} {4,S} {5,S}
-2 H u0 p0 {1,S}
-3 H u0 p0 {1,S}
-4 H u0 p0 {1,S}
-5 X u0 p0 {1,S}
-
-CH2X
-1 C u0 p0 {2,S} {3,S} {4,D}
-2 H u0 p0 {1,S}
-3 H u0 p0 {1,S}
-4 X u0 p0 {1,D}
-
-CHX
-1 C u0 p0 {2,S} {3,T}
-2 H u0 p0 {1,S}
-3 X u0 p0 {1,T}
-
-CX
-1 C u0 p0 {2,Q}
-2 X u0 p0 {1,Q}
-
-HX
-1 H u0 p0 {2,S}
-2 X u0 p0 {1,S}
-
-
-HOX
-1 O u0 p2 {2,S} {3,S}
-2 H u0 p0 {1,S}
-3 X u0 p0 {1,S}
-
-
-OCX
-1 C u0 p0 {2,D} {3,D}
-2 O u0 p2 {1,D} 
-3 X u0 p0 {1,D} 
-
-
diff --git a/input/kinetics/libraries/CPOX_Pt/Deutschmann_Pt/reactions.py b/input/kinetics/libraries/CPOX_Pt/Deutschmann_Pt/reactions.py
deleted file mode 100644
index d3f97a2e61..0000000000
--- a/input/kinetics/libraries/CPOX_Pt/Deutschmann_Pt/reactions.py
+++ /dev/null
@@ -1,543 +0,0 @@
-#!/usr/bin/env python
-# encoding: utf-8
-
-name = "Deutschmann_Pt"
-shortDesc = u""
-longDesc = u"""
-test surface mechanism: based upon Olaf Deutschmann's work:
-"Modeling the high-temperature catalytic partial oxidation of methane over platinum gauze: Detailed gas-phase and surface chemistries coupled with 3D flow field simulations"
-Quiceno et al
-Applied Catalysis, 2006, 303, 166-176
-"""
-
-entry(
-    index = 1,
-    label = "H2 + Pt + Pt <=> HX + HX",
-    kinetics = StickingCoefficient(
-        A = 4.6E-2,
-        n = 0,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R1"""
-)
-
-#CFG: O2 is a special case: we need to treat it separately
-entry(
-    index = 2,
-    label = "O2 + Pt + Pt <=> OX + OX",
-    kinetics = SurfaceArrhenius(
-        A=(1.89E17, 'm^2/(mol*s)'),
-        n = -0.5,
-        Ea=(0.0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R2"""
-)
-
-#endothermic - reverse of R34
-#entry(
-#    index = 3,
-#    label = "CH4 + Pt + Pt <=> CH3X + HX",
-#    kinetics = StickingCoefficient(
-#        A = 9.0E-4,
-#        n = 0,
-#        Ea=(72000, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R3"""
-#)
-
-entry(
-    index = 4,
-    label = "CH4 + OX + Pt <=> CH3X + HOX",
-    kinetics = SurfaceArrhenius(
-        A=(5.0E14, 'm^2/(mol*s)'),
-        n = 0.7,
-        Ea=(42000.0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R4"""
-)
-
-entry(
-    index = 5,
-    label = "CH4 + HOX + Pt <=> CH3X + H2OX",
-    kinetics = StickingCoefficient(
-        A = 1.0,
-        n = 0,
-        Ea=(10000, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R5"""
-)
-
-entry(
-    index = 6,
-    label = "H2O + Pt <=> H2OX",
-    kinetics = StickingCoefficient(
-        A = 7.5E-1,
-        n = 0,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R6. H2OX is vdW H2O."""
-)
-
-entry(
-    index = 7,
-    label = "CO2 + Pt <=> CO2X",
-    kinetics = StickingCoefficient(
-        A = 5.0E-3,
-        n = 0,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R7. H2OX is vdW CO2."""
-)
-
-#CFG: CO is a special case: we need to treat it separately
-entry(
-    index = 8,
-    label = "CO + Pt <=> OCX",
-    kinetics = StickingCoefficient(
-        A = 8.4E-1,
-        n = 0,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R8"""
-)
-
-
-#endothermic - reverse of R1
-#entry(
-#    index = 9,
-#    label = "HX + HX <=> Pt + Pt + H2",
-#    kinetics = SurfaceArrhenius(
-#        A=(3.7E17, 'm^2/(mol*s)'),
-#        n = 0,
-#        Ea=(67400.0, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R9"""
-#)
-
-#endothermic - reverse of R2
-#entry(
-#    index = 10,
-#    label = "OX + OX <=> Pt + Pt + O2",
-#    kinetics = SurfaceArrhenius(
-#        A=(3.7E17, 'm^2/(mol*s)'),
-#        n = 0,
-#        Ea=(235500.0, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R10"""
-#)
-
-#endothermic - reverse of R6
-#entry(
-#    index = 11,
-#    label = "H2OX <=> H2O + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(4.5E8, 'm^2/(mol*s)'),
-#        n = 0,
-#        Ea=(41800.0, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R11. H2OX is vdW H2O."""
-#)
-
-#endothermic - reverse of R8
-#entry(
-#    index = 12,
-#    label = "OCX <=> CO + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(1.0E11, 'm^2/(mol*s)'),
-#        n = 0,
-#        Ea=(146000.0, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R12"""
-#)
-
-#endothermic - reverse of R7
-#entry(
-#    index = 13,
-#    label = "CO2X <=> CO2 + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(1.0E9, 'm^2/(mol*s)'),
-#        n = 0,
-#        Ea=(27100.0, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R13. CO2X is vdW CO2."""
-#)
-
-entry(
-    index = 14,
-    label = "CX + OX <=> OCX + Pt",
-    kinetics = SurfaceArrhenius(
-        A=(3.7E15, 'm^2/(mol*s)'),
-        n = 0,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R14"""
-)
-
-#endothermic - reverse of R14
-#entry(
-#    index = 15,
-#    label = "OCX + Pt <=> CX + OX",
-#    kinetics = SurfaceArrhenius(
-#        A=(3.7E15, 'm^2/(mol*s)'),
-#        n = 0,
-#        Ea=(236500, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R15"""
-#)
-
-#There is an error in the paper. This value is consistent with the file on the DETCHEM mechanisms website.
-entry(
-    index = 16,
-    label = "OCX + OX <=> CO2X + Pt",
-    kinetics = SurfaceArrhenius(
-        A=(3.7E17, 'm^2/(mol*s)'),
-        n = 0,
-        Ea=(117600, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R16. CO2X is vdW CO2."""
-)
-
-
-#endothermic - reverse of R16
-#entry(
-#    index = 17,
-#    label = "CO2X + Pt <=> OCX + OX",
-#    kinetics = SurfaceArrhenius(
-#        A=(3.7E15, 'm^2/(mol*s)'),
-#        n = 0,
-#        Ea=(173300, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R17. CO2X is vdW CO2."""
-#)
-
-#endothermic - reverse of R19
-#entry(
-#    index = 18
-#    label = "OCX + HOX <=> CO2X + HX",
-#    kinetics = SurfaceArrhenius(
-#        A=(1.0E15, 'm^2/(mol*s)'),
-#        n = 0,
-#        Ea=(38700, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R18. CO2X is vdW CO2."""
-#)
-
-
-entry(
-    index = 19
-    label = "CO2X + HX <=> OCX + HOX",
-    kinetics = SurfaceArrhenius(
-        A=(1.0E15, 'm^2/(mol*s)'),
-        n = 0,
-        Ea=(8400, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R19. CO2X is vdW CO2."""
-)
-
-#endothermic - reverse of R21
-#entry(
-#    index = 20
-#    label = "CH3X + Pt <=> CH2X + HX",
-#    kinetics = SurfaceArrhenius(
-#        A=(1.26E18, 'm^2/(mol*s)'),
-#        n = 0,
-#        Ea=(70300, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R20"""
-#)
-
-entry(
-    index = 21
-    label = "CH2X + HX <=> CH3X + Pt",
-    kinetics = SurfaceArrhenius(
-        A=(3.09E18, 'm^2/(mol*s)'),
-        n = 0,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R21"""
-)
-
-#endothermic - reverse of R23
-#entry(
-#    index = 22
-#    label = "CH2X + Pt <=> CHX + HX",
-#    kinetics = SurfaceArrhenius(
-#        A=(7.31E18, 'm^2/(mol*s)'),
-#        n = 0,
-#        Ea=(58900, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R22"""
-#)
-
-
-entry(
-    index = 23
-    label = "CHX + HX <=> CH2X + Pt",
-    kinetics = SurfaceArrhenius(
-        A=(3.09E18, 'm^2/(mol*s)'),
-        n = 0,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R23"""
-)
-
-entry(
-    index = 24
-    label = "CHX + Pt <=> CX + HX",
-    kinetics = SurfaceArrhenius(
-        A=(3.09E18, 'm^2/(mol*s)'),
-        n = 0,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R24"""
-)
-
-#endothermic - reverse of R24
-#entry(
-#    index = 25
-#    label = "CX + HX <=> CHX + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(1.25E18, 'm^2/(mol*s)'),
-#        n = 0,
-#        Ea=(138000, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R25"""
-#)
-
-entry(
-    index = 26
-    label = "HX + OX <=> HOX + Pt",
-    kinetics = SurfaceArrhenius(
-        A=(1.28E17, 'm^2/(mol*s)'),
-        n = 0,
-        Ea=(11200, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R26"""
-)
-
-#endothermic - reverse of R26
-#entry(
-#    index = 27
-#    label = "HOX + Pt <=> HX + OX",
-#    kinetics = SurfaceArrhenius(
-#        A=(7.39E15, 'm^2/(mol*s)'),
-#        n = 0,
-#        Ea=(77300, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R27"""
-#)
-
-#endothermic - reverse of R33
-#entry(
-#    index = 28
-#    label = "H2OX + Pt <=> HX + HOX",
-#    kinetics = SurfaceArrhenius(
-#        A=(1.15E15, 'm^2/(mol*s)'),
-#        n = 0,
-#        Ea=(101400, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R28. H2OX is vdW H2O."""
-#)
-
-#endothermic - reverse of R30
-#entry(
-#    index = 29
-#    label = "HOX + HOX <=> H2OX + OX",
-#    kinetics = SurfaceArrhenius(
-#        A=(7.4E16, 'm^2/(mol*s)'),
-#        n = 0,
-#        Ea=(74000, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R29. H2OX is vdW H2O."""
-#)
-
-
-entry(
-    index = 30
-    label = "H2OX + OX <=> HOX + HOX",
-    kinetics = SurfaceArrhenius(
-        A=(1.0E16, 'm^2/(mol*s)'),
-        n = 0,
-        Ea=(43100, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R30. H2OX is vdW H2O."""
-)
-
-
-#endothermic - reverse of R32
-#entry(
-#    index = 31,
-#    label = "H2 + CX <=> CH2X",
-#    kinetics = StickingCoefficient(
-#        A = 4.0E-2,
-#        n = 0,
-#        Ea=(29700, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R31"""
-#)
-
-entry(
-    index = 32
-    label = "CH2X <=> H2 + CX",
-    kinetics = SurfaceArrhenius(
-        A=(7.69E9, 'm^2/(mol*s)'),
-        n = 0,
-        Ea=(25100, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R32"""
-)
-
-entry(
-    index = 33
-    label = "HX + HOX <=> H2OX + Pt",
-    kinetics = SurfaceArrhenius(
-        A=(2.04E17, 'm^2/(mol*s)'),
-        n = 0,
-        Ea=(66220, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R33. H2OX is vdW H2O."""
-)
-
-
-entry(
-    index = 34
-    label = "CH3X + HX <=> CH4 + Pt + Pt",
-    kinetics = SurfaceArrhenius(
-        A=(3.3E17, 'm^2/(mol*s)'),
-        n = 0,
-        Ea=(50000, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R34"""
-)
-
-#endothermic - reverse of R5
-#entry(
-#    index = 35
-#    label = "CH3X + H2OX <=> CH4 + HOX + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(3.7E17, 'm^2/(mol*s)'),
-#        n = 0,
-#        Ea=(110600, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R35. H2OX is vdW H2O."""
-#)
-
-#endothermic - reverse of R4
-#entry(
-#    index = 36
-#    label = "CH3X + HOX <=> CH4 + OX + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(3.7E17, 'm^2/(mol*s)'),
-#        n = 0,
-#        Ea=(87900, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R36"""
-#)
diff --git a/input/kinetics/libraries/CPOX_Pt/Vlachos_Pt/dictionary.txt b/input/kinetics/libraries/CPOX_Pt/Vlachos_Pt/dictionary.txt
deleted file mode 100644
index 8fed0f644f..0000000000
--- a/input/kinetics/libraries/CPOX_Pt/Vlachos_Pt/dictionary.txt
+++ /dev/null
@@ -1,225 +0,0 @@
-
-Pt
-1 X u0 p0 c0
-
-O2
-multiplicity 3
-1 O u1 p2 c0 {2,S}
-2 O u1 p2 c0 {1,S}
-
-
-CH4
-1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
-2 H u0 p0 c0 {1,S}
-3 H u0 p0 c0 {1,S}
-4 H u0 p0 c0 {1,S}
-5 H u0 p0 c0 {1,S}
-
-
-H2
-1 H u0 p0 c0 {2,S}
-2 H u0 p0 c0 {1,S}
-
-
-
-H2O
-1 O u0 p2 c0 {2,S} {3,S}
-2 H u0 p0 c0 {1,S}
-3 H u0 p0 c0 {1,S}
-
-
-H2OX
-1 X u0 p0 c0
-2 O u0 p2 c0 {3,S} {4,S}
-3 H u0 p0 c0 {2,S}
-4 H u0 p0 c0 {2,S}
-
-
-CO
-1 C u0 p1 c-1 {2,T}
-2 O u0 p1 c+1 {1,T}
-
-
-CO2
-1 C u0 p0 c0 {2,D} {3,D}
-2 O u0 p2 c0 {1,D}
-3 O u0 p2 c0 {1,D}
-
-
-CO2X
-1 X u0 p0 c0
-2 C u0 p0 c0 {3,D} {4,D}
-3 O u0 p2 c0 {2,D}
-4 O u0 p2 c0 {2,D}
-
-
-CH2O
-1 C u0 p0 c0 {2,D} {3,S} {4,S}
-2 O u0 p2 c0 {1,D}
-3 H u0 p0 c0 {1,S}
-4 H u0 p0 c0 {1,S}
-
-CH2OX
-1 C u0 p0 c0 {2,D} {3,S} {4,S}
-2 O u0 p2 c0 {1,D}
-3 H u0 p0 c0 {1,S}
-4 H u0 p0 c0 {1,S}
-5 X u0 p0 c0
-
-
-CH3OH
-1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
-2 O u0 p2 c0 {1,S} {6,S}
-3 H u0 p0 c0 {1,S}
-4 H u0 p0 c0 {1,S}
-5 H u0 p0 c0 {1,S}
-6 H u0 p0 c0 {2,S}
-
-CH3OHX
-1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
-2 O u0 p2 c0 {1,S} {6,S}
-3 H u0 p0 c0 {1,S}
-4 H u0 p0 c0 {1,S}
-5 H u0 p0 c0 {1,S}
-6 H u0 p0 c0 {2,S}
-7 X u0 p0 c0 
-
-
-O
-1 O u2 p2 c0
-
-OX
-1 X u0 p0 c0 {2,D}
-2 O u0 p2 c0 {1,D}
-
-CH3
-1 C u1 p0 {2,S} {3,S} {4,S}
-2 H u0 p0 {1,S}
-3 H u0 p0 {1,S}
-4 H u0 p0 {1,S}
-
-CH3X
-1 C u0 p0 {2,S} {3,S} {4,S} {5,S}
-2 H u0 p0 {1,S}
-3 H u0 p0 {1,S}
-4 H u0 p0 {1,S}
-5 X u0 p0 {1,S}
-
-CH2
-1 C u2 p0 {2,S} {3,S} 
-2 H u0 p0 {1,S}
-3 H u0 p0 {1,S}
-
-CH2X
-1 C u0 p0 {2,S} {3,S} {4,D}
-2 H u0 p0 {1,S}
-3 H u0 p0 {1,S}
-4 X u0 p0 {1,D}
-
-CH
-1 C u3 p0 {2,S}
-2 H u0 p0 {1,S}
-
-CHX
-1 C u0 p0 {2,S} {3,T}
-2 H u0 p0 {1,S}
-3 X u0 p0 {1,T}
-
-C
-1 C u2 p1 c0
-
-CX
-1 C u0 p0 {2,Q}
-2 X u0 p0 {1,Q}
-
-H
-1 H u1 p0 c0
-
-HX
-1 H u0 p0 {2,S}
-2 X u0 p0 {1,S}
-
-
-OH
-1 O u1 p2 {2,S}
-2 H u0 p0 {1,S}
-
-
-HOX
-1 O u0 p2 {2,S} {3,S}
-2 H u0 p0 {1,S}
-3 X u0 p0 {1,S}
-
-
-OCX
-1 C u0 p0 {2,D} {3,D}
-2 O u0 p2 {1,D} 
-3 X u0 p0 {1,D} 
-
-COOH
-1 C u1 p0 {2,D} {3,S}
-2 O u0 p2 {1,D}
-3 O u0 p2 {1,S} {4,S}
-4 H u0 p0 {3,S}
-
-HOCXO
-1 C u0 p0 {2,D} {3,S} {5,S}
-2 O u0 p2 {1,D}
-3 O u0 p2 {1,S} {4,S}
-4 H u0 p0 {3,S}
-5 X u0 p0 {1,S}
-
-HCOO
-1 C u0 p0 c0  {2,D} {3,S} {4,S}
-2 O u0 p2 c0  {1,D}
-3 O u0 p3 c-1 {1,S} 
-4 H u0 p0 c0  {1,S}
-
-OCHXOX
-1 C u0 p0 c0  {2,S} {3,S} {4,S}
-2 O u0 p3 c-1 {1,S}
-3 H u0 p0 c0  {1,S}
-4 X u0 p0 c0  {1,S}
-5 O u0 p2 c0  {1,S} {6,S}
-6 X u0 p0 c0  {5,S}
-
-CH3O
-1 C u0 p0 {2,S} {3,S} {4,S} {5,S}
-2 H u0 p0 {1,S}
-3 H u0 p0 {1,S}
-4 H u0 p0 {1,S}
-5 O u1 p2 {1,S}
-
-CH3OX
-1 C u0 p0 {2,S} {3,S} {4,S} {5,S}
-2 H u0 p0 {1,S}
-3 H u0 p0 {1,S}
-4 H u0 p0 {1,S}
-5 O u0 p2 {1,S} {6,S}
-6 X u0 p0 {5,S}
-
-HCO
-1 C u1 p0 {2,D} {3,S}
-2 O u0 p2 {1,D}
-3 H u0 p0 {1,S}
-
-CXHO
-1 C u0 p0 {2,D} {3,S} {4,S}
-2 O u0 p2 {1,D}
-3 H u0 p0 {1,S}
-4 X u0 p0 {1,S}
-
-CH2OH
-1 C u1 p0 c0 {2,S} {3,S} {4,S}
-2 O u0 p2 c0 {1,S} {5,S}
-3 H u0 p0 c0 {1,S}
-4 H u0 p0 c0 {1,S}
-5 H u0 p0 c0 {2,S}
-
-H2CXOH
-1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S}
-2 O u0 p2 c0 {1,S} {5,S}
-3 H u0 p0 c0 {1,S}
-4 H u0 p0 c0 {1,S}
-5 H u0 p0 c0 {2,S}
-6 X u0 p0 c0 {1,S}
\ No newline at end of file
diff --git a/input/kinetics/libraries/CPOX_Pt/Vlachos_Pt/reactions.py b/input/kinetics/libraries/CPOX_Pt/Vlachos_Pt/reactions.py
deleted file mode 100644
index 8e8f1dbcc5..0000000000
--- a/input/kinetics/libraries/CPOX_Pt/Vlachos_Pt/reactions.py
+++ /dev/null
@@ -1,1541 +0,0 @@
-#!/usr/bin/env python
-# encoding: utf-8
-
-name = "Vlachos_Pt"
-shortDesc = u""
-longDesc = u"""
-test surface mechanism: based upon D.G. Vlachos' work:
-"A Catalytic Reaction Mechanism for Methane Partial Oxidation at Short Contact Times, Reforming, and Combustion, and for Oxygenate Decomposition and Oxidation on Platinum"
-Mhadeshwar and Vlachos
-Ind. Eng. Chem. Res., 2007, 56, 5310-5324
-
-Note: The pre-exponential values are for surface coverage 2.72E-5 mol/m2 (same as in the Deutschmann 2006 mechanism). The pre-exponenitals listed here are calculated as follows: A = A_from_paper/(surface coverage)*(300K)^n), where n is the given temperature exponent. The activation energy is for 300K and does not include coverage or temperature dependence terms. Also note that the activation energy was converted from kcal/mol to J/mol.
-"""
-
-#Oxygen Adsorption-Desorption Steps
-#CFG: O2 is a special case: we need to treat it separately
-entry(
-    index = 1,
-    label = "O2 + Pt + Pt <=> OX + OX",
-    kinetics = StickingCoefficient(
-        A = 5.42E-2,
-        n = 0.766,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R1"""
-)
-
-#endothermic - reverse of R1
-#entry(
-#    index = 2,
-#    label = "OX + OX <=> O2 + Pt + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(2.90E19, 'm^2/(mol*s)'),
-#        n = -0.796,
-#        Ea=(212966.0, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R2"""
-#)
-
-
-entry(
-    index = 3,
-    label = "O + Pt <=> OX",
-    kinetics = StickingCoefficient(
-        A = 4.91E-2,
-        n = 0.25,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R3"""
-)
-
-#endothermic - reverse of R3
-#entry(
-#    index = 4,
-#    label = "OX <=> O + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(2.20E18, 'm^2/(mol*s)'),
-#        n = -0.25,
-#        Ea=(355640.0, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R4"""
-#)
-
-
-#CO Oxidation on Platinum
-#CFG: CO is a special case: we need to treat it separately
-entry(
-    index = 5,
-    label = "CO + Pt <=> OCX",
-    kinetics = StickingCoefficient(
-        A = 1.0E0,
-        n = 0,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R5"""
-)
-
-#endothermic - reverse of R5
-#entry(
-#    index = 6,
-#    label = "OCX <=> CO + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(3.60E21, 'm^2/(mol*s)'),
-#        n = -0.5,
-#        Ea=(167360.0, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R6"""
-#)
-
-entry(
-    index = 7,
-    label = "CO2 + Pt <=> CO2X",
-    kinetics = StickingCoefficient(
-        A = 1.95E-1,
-        n = 0.25,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R7. CO2X is vdW CO2."""
-)
-
-
-#endothermic - reverse of R7
-#entry(
-#    index = 8,
-#    label = "CO2X <=> CO2 + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(5.54E17, 'm^2/(mol*s)'),
-#        n = -0.25,
-#        Ea=(15062.0, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R8. CO2X is vdW CO2."""
-#)
-
-#endothermic - reverse of R10
-#entry(
-#    index = 9,
-#    label = "CO2X + Pt <=> OCX + OX",
-#    kinetics = SurfaceArrhenius(
-#        A=(5.61E14, 'm^2/(mol*s)'),
-#        n = 0.177,
-#        Ea=(110039.0, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R9. CO2X is vdW CO2."""
-#)
-
-entry(
-    index = 10,
-    label = "OCX + OX <=> CO2X + Pt",
-    kinetics = SurfaceArrhenius(
-        A=(2.41E16, 'm^2/(mol*s)'),
-        n = -0.177,
-        Ea=(86190.0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R10. CO2X is vdW CO2."""
-)
-
-
-#H2 Oxidation on Platinum
-entry(
-    index = 11,
-    label = "H2 + Pt + Pt <=> HX + HX",
-    kinetics = StickingCoefficient(
-        A = 1.29E-1,
-        n = 0.858,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R11"""
-)
-
-#endothermic - reverse of R11
-#entry(
-#    index = 12,
-#    label = "HX + HX <=> H2 + Pt + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(2.94E17, 'm^2/(mol*s)'),
-#        n = -0.001,
-#        Ea=(82843, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R12"""
-#)
-
-#endothermic - reverse of R14
-#entry(
-#    index = 13,
-#    label = "HOX + Pt <=> HX + OX",
-#    kinetics = SurfaceArrhenius(
-#        A=(1.65E12, 'm^2/(mol*s)'),
-#        n = 1.872,
-#        Ea=(113386, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R13"""
-#)
-
-
-entry(
-    index = 14,
-    label = "HX + OX <=> HOX + Pt",
-    kinetics = SurfaceArrhenius(
-        A=(6.63E15, 'm^2/(mol*s)'),
-        n = 0.624,
-        Ea=(36819.0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R14"""
-)
-
-#endothermic - reverse of R16
-#entry(
-#    index = 15,
-#    label = "H2OX + Pt <=> HX + HOX",
-#    kinetics = SurfaceArrhenius(
-#        A=(6.74E17, 'm^2/(mol*s)'),
-#        n = -0.118,
-#        Ea=(74475, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R15. H2OX is vdW H2O."""
-#)
-
-entry(
-    index = 16,
-    label = "HX + HOX <=> H2OX + Pt",
-    kinetics = SurfaceArrhenius(
-        A=(1.46E20, 'm^2/(mol*s)'),
-        n = -1.049,
-        Ea=(56484.0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R16. H2OX is vdW H2O."""
-)
-
-entry(
-    index = 17,
-    label = "H2OX + OX <=> HOX + HOX",
-    kinetics = SurfaceArrhenius(
-        A=(9.96E14, 'm^2/(mol*s)'),
-        n = 0.082,
-        Ea=(36819.0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R17. H2OX is vdW H2O."""
-)
-
-
-#endothermic - reverse of R17
-#entry(
-#    index = 18,
-#    label = "HOX + HOX <=> H2OX + OX",
-#    kinetics = SurfaceArrhenius(
-#        A=(9.79E13, 'm^2/(mol*s)'),
-#        n = 0.325,
-#        Ea=(94977, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R18. H2OX is vdW H2O."""
-#)
-
-entry(
-    index = 19,
-    label = "OH + Pt <=> HOX",
-    kinetics = StickingCoefficient(
-        A = 9.99E-1,
-        n = 2.0,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R19"""
-)
-
-#endothermic - reverse of R19
-#entry(
-#    index = 20,
-#    label = "HOX <=> OH + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(5.88E13, 'm^2/(mol*s)'),
-#        n = 2.0,
-#        Ea=(263592, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R20"""
-#)
-
-entry(
-    index = 21,
-    label = "H2O + Pt <=> H2OX",
-    kinetics = StickingCoefficient(
-        A = 1.08E-1,
-        n = 1.162,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R21. H2OX is vdW H2O."""
-)
-
-#endothermic - reverse of R21
-#entry(
-#    index = 22,
-#    label = "H2OX <=> H2O + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(2.98E13, 'm^2/(mol*s)'),
-#        n = 1.372,
-#        Ea=(41840, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R22. H2OX is vdW H2O."""
-#)
-
-entry(
-    index = 23,
-    label = "H + Pt <=> HX",
-    kinetics = StickingCoefficient(
-        A = 3.84E-1,
-        n = 1.832,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R23"""
-)
-
-#endothermic - reverse of R23
-#entry(
-#    index = 24,
-#    label = "HX <=> H + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(3.35E13, 'm^2/(mol*s)'),
-#        n = 1.890,
-#        Ea=(259408, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R24"""
-#)
-
-
-#Coupling between CO and H2 Chemistries on Platinum
-entry(
-    index = 25,
-    label = "CO2X + HX <=> OCX + HOX",
-    kinetics = SurfaceArrhenius(
-        A=(6.10E14, 'm^2/(mol*s)'),
-        n = -0.531,
-        Ea=(25104.0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R25. CO2X is vdW CO2."""
-)
-
-#endothermic - reverse of R25
-#entry(
-#    index = 26,
-#    label = "OCX + HOX <=> CO2X + HX",
-#    kinetics = SurfaceArrhenius(
-#        A=(2.23E12, 'm^2/(mol*s)'),
-#        n = 0.531,
-#        Ea=(77404, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R26. CO2X is vdW CO2."""
-#)
-
-entry(
-    index = 27,
-    label = "COOH + Pt <=> HOCXO",
-    kinetics = StickingCoefficient(
-        A = 6.34E-2,
-        n = -0.089,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R27"""
-)
-
-#endothermic - reverse of R27
-#entry(
-#    index = 28,
-#    label = "HOCXO <=> COOH + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(2.48E17, 'm^2/(mol*s)'),
-#        n = 0.089,
-#        Ea=(231375, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R28"""
-#)
-
-
-entry(
-    index = 29,
-    label = "HOCXO + Pt <=> OCX + HOX",
-    kinetics = SurfaceArrhenius(
-        A=(2.70E13, 'm^2/(mol*s)'),
-        n = 0.024,
-        Ea=(22175.0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R29"""
-)
-
-#endothermic - reverse of R29
-#entry(
-#    index = 30,
-#    label = "OCX + HOX <=> HOCXO + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(5.02E13, 'm^2/(mol*s)'),
-#        n = -0.024,
-#        Ea=(79914, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R30"""
-#)
-
-entry(
-    index = 31,
-    label = "HOCXO + Pt <=> CO2X + HX",
-    kinetics = SurfaceArrhenius(
-        A=(1.70E14, 'm^2/(mol*s)'),
-        n = 0.549,
-        Ea=(4184.0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R31. CO2X is vdW CO2."""
-)
-
-#endothermic - reverse of R31
-#entry(
-#    index = 32,
-#    label = "CO2X + HX <=> HOCXO + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(7.95E16, 'm^2/(mol*s)'),
-#        n = -0.549,
-#        Ea=(10042, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R32. CO2X is vdW CO2."""
-#)
-
-#endothermic - reverse of R34
-#entry(
-#    index = 33,
-#    label = "OCX + H2OX <=> HOCXO + HX",
-#    kinetics = SurfaceArrhenius(
-#        A=(2.44E14, 'm^2/(mol*s)'),
-#        n = 0.492,
-#        Ea=(99161, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R33. H2OX is vdW H2O."""
-#)
-
-
-entry(
-    index = 34,
-    label = "HOCXO + HX <=> OCX + H2OX",
-    kinetics = SurfaceArrhenius(
-        A=(5.51E16, 'm^2/(mol*s)'),
-        n = -0.492,
-        Ea=(23430, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R34. H2OX is vdW H2O."""
-)
-
-#endothermic - reverse of R36
-#entry(
-#    index = 35,
-#    label = "CO2X + HOX <=> HOCXO + OX",
-#    kinetics = SurfaceArrhenius(
-#        A=(1.13E15, 'm^2/(mol*s)'),
-#        n = 0.097,
-#        Ea=(110876, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R35. CO2X is vdW CO2."""
-#)
-
-entry(
-    index = 36,
-    label = "HOCXO + OX <=> CO2X + HOX",
-    kinetics = SurfaceArrhenius(
-        A=(1.20E16, 'm^2/(mol*s)'),
-        n = -0.097,
-        Ea=(29288, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R36. CO2X is vdW CO2."""
-)
-
-#endothermic - reverse of R38
-#entry(
-#    index = 37,
-#    label = "CO2X + H2OX <=> HOCXO + HOX",
-#    kinetics = SurfaceArrhenius(
-#        A=(3.80E15, 'm^2/(mol*s)'),
-#        n = -0.031,
-#        Ea=(73220, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R37. CO2X is vdW CO2 and H2OX is vdW H2O."""
-#)
-
-entry(
-    index = 38,
-    label = "HOCXO + HOX <=> CO2X + H2OX",
-    kinetics = SurfaceArrhenius(
-        A=(3.57E15, 'm^2/(mol*s)'),
-        n = 0.031,
-        Ea=(49790, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R38. CO2X is vdW CO2 and H2OX is vdW H2O."""
-)
-
-entry(
-    index = 39,
-    label = "HCOO + Pt + Pt <=> OXCHOX",
-    kinetics = StickingCoefficient(
-        A = 1.46E-1,
-        n = 0.201,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R39"""
-)
-
-#endothermic - reverse of R39
-#entry(
-#    index = 40,
-#    label = "OXCHOX <=> HCOO + Pt + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(5.60E17, 'm^2/(mol*s)'),
-#        n = -0.201,
-#        Ea=(221752, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R40"""
-#)
-
-#endothermic - reverse of R42
-#entry(
-#    index = 41,
-#    label = "CO2X + HX <=> OXCHOX",
-#    kinetics = SurfaceArrhenius(
-#        A=(4.57E16, 'm^2/(mol*s)'),
-#        n = -0.422,
-#        Ea=(77404, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R41"""
-#)
-
-entry(
-    index = 42,
-    label = "OXCHOX <=> CO2X + HX",
-    kinetics = SurfaceArrhenius(
-        A=(2.96E14, 'm^2/(mol*s)'),
-        n = 0.422,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R42"""
-)
-
-#endothermic - reverse of R44
-#entry(
-#    index = 43,
-#    label = "CO2X + HOX + Pt <=> OXCHOX + OX",
-#    kinetics = SurfaceArrhenius(
-#        A=(5.91E14, 'm^2/(mol*s)'),
-#        n = 0.236,
-#        Ea=(153971, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R43. CO2X is vdW CO2."""
-#)
-
-entry(
-    index = 44,
-    label = "OXCHOX + OX <=> CO2X + HOX + Pt",
-    kinetics = SurfaceArrhenius(
-        A=(2.29E16, 'm^2/(mol*s)'),
-        n = -0.236,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R44. CO2X is vdW CO2."""
-)
-
-#endothermic - reverse of R46
-#entry(
-#    index = 45,
-#    label = "CO2X + H2OX + Pt <=> OXCHOX + HOX",
-#    kinetics = SurfaceArrhenius(
-#        A=(2.18E15, 'm^2/(mol*s)'),
-#        n = 0.095,
-#        Ea=(107947, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R45. CO2X is vdW CO2 and H2OX is vdW H2O."""
-#)
-
-entry(
-    index = 46,
-    label = "OXCHOX + HOX <=> CO2X + H2OX + Pt",
-    kinetics = SurfaceArrhenius(
-        A=(6.24E15, 'm^2/(mol*s)'),
-        n = -0.095,
-        Ea=(12552, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R46. CO2X is vdW CO2."""
-)
-
-#CH4 Oxidation and Reforming on Platinum
-entry(
-    index = 47,
-    label = "C + Pt <=> CX",
-    kinetics = StickingCoefficient(
-        A = 1.64E-2,
-        n = 0.156,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R47"""
-)
-
-#endothermic - reverse of R47
-#entry(
-#    index = 48,
-#    label = "CX <=> C + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(3.85E18, 'm^2/(mol*s)'),
-#        n = -0.156,
-#        Ea=(659817, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R48"""
-#)
-
-
-entry(
-    index = 49,
-    label = "CH + Pt <=> CHX",
-    kinetics = StickingCoefficient(
-        A = 1.35E-2,
-        n = 0.051,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R49"""
-)
-
-#endothermic - reverse of R49
-#entry(
-#    index = 50,
-#    label = "CHX <=> CH + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(2.57E18, 'm^2/(mol*s)'),
-#        n = -0.051,
-#        Ea=(657306, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R50"""
-#)
-
-entry(
-    index = 51,
-    label = "CH2 + Pt <=> CH2X",
-    kinetics = StickingCoefficient(
-        A = 4.50E-2,
-        n = 0.118,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R51"""
-)
-
-#endothermic - reverse of R51
-#entry(
-#    index = 52,
-#    label = "CH2X <=> CH2 + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(1.13E18, 'm^2/(mol*s)'),
-#        n = -0.118,
-#        Ea=(383254, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R52"""
-#)
-
-entry(
-    index = 53,
-    label = "CH3 + Pt <=> CH3X",
-    kinetics = StickingCoefficient(
-        A = 1.60E-1,
-        n = -0.099,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R53"""
-)
-
-#endothermic - reverse of R53
-#entry(
-#    index = 54,
-#    label = "CH3X <=> CH3 + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(9.27E16, 'm^2/(mol*s)'),
-#        n = 0.099,
-#        Ea=(189535, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R54"""
-#)
-
-entry(
-    index = 55,
-    label = "CH4 + Pt + Pt <=> CH3X + HX",
-    kinetics = StickingCoefficient(
-        A = 1.16E-1,
-        n = 0.154,
-        Ea=(37656, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R55"""
-)
-
-#endothermic - reverse of R55
-#entry(
-#    index = 56,
-#    label = "CH3X + HX <=> CH4 + Pt + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(5.42E15, 'm^2/(mol*s)'),
-#        n = -0.154,
-#        Ea=(47279, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R56"""
-#)
-
-#endothermic - reverse of R58
-#entry(
-#    index = 57,
-#    label = "CH3X + Pt <=> CH2X + HX",
-#    kinetics = SurfaceArrhenius(
-#        A=(3.74E14, 'm^2/(mol*s)'),
-#        n = 0.419,
-#        Ea=(66107, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R57"""
-#)
-
-entry(
-    index = 58,
-    label = "CH2X + HX <=> CH3X + Pt",
-    kinetics = SurfaceArrhenius(
-        A=(3.61E16, 'm^2/(mol*s)'),
-        n = -0.419,
-        Ea=(55647, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R58"""
-)
-
-entry(
-    index = 59,
-    label = "CH2X + Pt <=> CHX + HX",
-    kinetics = SurfaceArrhenius(
-        A=(5.41E14, 'm^2/(mol*s)'),
-        n = 0.222,
-        Ea=(37656, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R59"""
-)
-
-#endothermic - reverse of R59
-#entry(
-#    index = 60,
-#    label = "CHX + HX <=> CH2X + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(2.50E16, 'm^2/(mol*s)'),
-#        n = -0.222,
-#        Ea=(148114, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R60"""
-#)
-
-#endothermic - reverse of R62
-#entry(
-#    index = 61,
-#    label = "CHX + Pt <=> CX + HX",
-#    kinetics = SurfaceArrhenius(
-#        A=(3.46E14, 'm^2/(mol*s)'),
-#        n = 0.398,
-#        Ea=(130959, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R61"""
-#)
-
-entry(
-    index = 62,
-    label = "CX + HX <=> CHX + Pt",
-    kinetics = SurfaceArrhenius(
-        A=(7.01E16, 'm^2/(mol*s)'),
-        n = -0.398,
-        Ea=(55229, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R62"""
-)
-
-entry(
-    index = 63,
-    label = "CH3X + OX <=> CH2X + HOX",
-    kinetics = SurfaceArrhenius(
-        A=(2.69E16, 'm^2/(mol*s)'),
-        n = -0.230,
-        Ea=(45187, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R63"""
-)
-
-#endothermic - reverse of R63
-#entry(
-#    index = 64,
-#    label = "CH2X + HOX <=> CH3X + OX",
-#    kinetics = SurfaceArrhenius(
-#        A=(5.04E14, 'm^2/(mol*s)'),
-#        n = 0.230,
-#        Ea=(111294, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R64"""
-#)
-
-#endothermic - reverse of R66
-#entry(
-#    index = 65,
-#    label = "CHX + HOX <=> CH2X + OX",
-#    kinetics = SurfaceArrhenius(
-#        A=(3.81E14, 'm^2/(mol*s)'),
-#        n = 0.414,
-#        Ea=(187025, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R65"""
-#)
-
-entry(
-    index = 66,
-    label = "CH2X + OX <=> CHX + HOX",
-    kinetics = SurfaceArrhenius(
-        A=(3.55E16, 'm^2/(mol*s)'),
-        n = -0.414,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R66"""
-)
-
-entry(
-    index = 67,
-    label = "CX + HOX <=> CHX + OX",
-    kinetics = SurfaceArrhenius(
-        A=(6.48E14, 'm^2/(mol*s)'),
-        n = 0.225,
-        Ea=(115897, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R67"""
-)
-
-#reverse of R67
-#entry(
-#    index = 68,
-#    label = "CHX + OX <=> CX + HOX",
-#    kinetics = SurfaceArrhenius(
-#        A=(2.08E16, 'm^2/(mol*s)'),
-#        n = -0.225,
-#        Ea=(115060, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R68"""
-#)
-
-#endothermic - reverse of R70
-#entry(
-#    index = 69,
-#    label = "CH2X + H2OX <=> CH3X + HOX",
-#    kinetics = SurfaceArrhenius(
-#        A=(1.71E15, 'm^2/(mol*s)'),
-#        n = 0.099,
-#        Ea=(58994, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R69. H2OX is vdW H2O."""
-#)
-
-entry(
-    index = 70,
-    label = "CH2X + H2OX <=> CH3X + HOX",
-    kinetics = SurfaceArrhenius(
-        A=(7.90E15, 'm^2/(mol*s)'),
-        n = -0.099,
-        Ea=(51463, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R70. H2OX is vdW H2O."""
-)
-
-#endothermic - reverse of R72
-#entry(
-#    index = 71,
-#    label = "CHX + H2OX <=> CH2X + HOX",
-#    kinetics = SurfaceArrhenius(
-#        A=(1.43E15, 'm^2/(mol*s)'),
-#        n = 0.269,
-#        Ea=(142256, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R71. H2OX is vdW H2O."""
-#)
-
-entry(
-    index = 72,
-    label = "CH2X + HOX <=> CHX + H2OX",
-    kinetics = SurfaceArrhenius(
-        A=(9.42E15, 'm^2/(mol*s)'),
-        n = -0.269,
-        Ea=(13807, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R72. H2OX is vdW H2O."""
-)
-
-entry(
-    index = 73,
-    label = "CX + H2OX <=> CHX + HOX",
-    kinetics = SurfaceArrhenius(
-        A=(2.29E15, 'm^2/(mol*s)'),
-        n = 0.090,
-        Ea=(65270, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R73. H2OX is vdW H2O."""
-)
-
-#endothermic - reverse of R73
-#entry(
-#    index = 74,
-#    label = "CHX + HOX <=> CX + H2OX",
-#    kinetics = SurfaceArrhenius(
-#        A=(5.90E15, 'm^2/(mol*s)'),
-#        n = -0.090,
-#        Ea=(122591, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R74. H2OX is vdW H2O."""
-#)
-
-#endothermic - reverse of R76
-#entry(
-#    index = 75,
-#    label = "OCX + Pt <=> CX + OX",
-#    kinetics = SurfaceArrhenius(
-#        A=(7.28E14, 'm^2/(mol*s)'),
-#        n = 0.468,
-#        Ea=(321331, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R75"""
-#)
-
-entry(
-    index = 76,
-    label = "CX + OX <=> OCX + Pt",
-    kinetics = SurfaceArrhenius(
-        A=(1.86E16, 'm^2/(mol*s)'),
-        n = -0.468,
-        Ea=(93303, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R76"""
-)
-
-#endothermic - reverse of R78
-#entry(
-#    index = 77,
-#    label = "OCX + HX <=> CHX + OX",
-#    kinetics = SurfaceArrhenius(
-#        A=(7.58E15, 'm^2/(mol*s)'),
-#        n = 0.073,
-#        Ea=(191627, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R77"""
-#)
-
-entry(
-    index = 78,
-    label = "CHX + OX <=> OCX + HX",
-    kinetics = SurfaceArrhenius(
-        A=(1.79E15, 'm^2/(mol*s)'),
-        n = -0.073,
-        Ea=(38911, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R78"""
-)
-
-#endothermic - reverse of R80
-#entry(
-#    index = 79,
-#    label = "OCX + HX <=> CX + HOX",
-#    kinetics = SurfaceArrhenius(
-#        A=(4.77E16, 'm^2/(mol*s)'),
-#        n = -0.168,
-#        Ea=(170289, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R79"""
-#)
-
-
-#not an elementary reaction according to our families
-entry(
-    index = 80,
-    label = "CX + HOX <=> OCX + HX",
-    kinetics = SurfaceArrhenius(
-        A=(2.83E14, 'm^2/(mol*s)'),
-        n = 0.168,
-        Ea=(18410.0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R80"""
-)
-
-#endothermic - reverse of R82
-#entry(
-#    index = 81,
-#    label = "OCX + OCX <=> CX + CO2X",
-#    kinetics = SurfaceArrhenius(
-#        A=(2.32E15, 'm^2/(mol*s)'),
-#        n = 0.393,
-#        Ea=(204179, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R81. CO2X is vdW CO2."""
-#)
-
-entry(
-    index = 82,
-    label = "CX + CO2X <=> OCX + OCX",
-    kinetics = SurfaceArrhenius(
-        A=(5.81E15, 'm^2/(mol*s)'),
-        n = -0.393,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R82. CO2X is vdW CO2."""
-)
-
-#Oxygenates Decomposition on Platinum
-entry(
-    index = 83,
-    label = "CH3OH + Pt <=> CH3OHX",
-    kinetics = StickingCoefficient(
-        A = 3.34E-1,
-        n = 0.258,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R83. CH3OHX is vdW CH3OH."""
-)
-
-#endothermic - reverse of R83
-#entry(
-#    index = 84,
-#    label = "CH3OHX <=> CH3OH + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(3.38E17, 'm^2/(mol*s)'),
-#        n = -0.258,
-#        Ea=(39748, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R84. CH3OHX is vdW CH3OH."""
-#)
-
-entry(
-    index = 85,
-    label = "CH3O + Pt <=> CH3OX",
-    kinetics = StickingCoefficient(
-        A = 1.49E-1,
-        n = 0.054,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R85"""
-)
-
-#endothermic - reverse of R85
-#entry(
-#    index = 86,
-#    label = "CH3OX <=> CH3O + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(2.37E17, 'm^2/(mol*s)'),
-#        n = -0.054,
-#        Ea=(154808, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R86"""
-#)
-
-entry(
-    index = 87,
-    label = "CH2O + Pt <=> CH2OX",
-    kinetics = StickingCoefficient(
-        A = 8.77E-2,
-        n = 0.098,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R87. CH2OX is vdW CH2O."""
-)
-
-#endothermic - reverse of R87
-#entry(
-#    index = 88,
-#    label = "CH2OX <=> CH2O + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(5.18E17, 'm^2/(mol*s)'),
-#        n = -0.098,
-#        Ea=(50208, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R88. CH2OX is vdW CH2O."""
-#)
-
-entry(
-    index = 89,
-    label = "HCO + Pt <=> CXHO",
-    kinetics = StickingCoefficient(
-        A = 1.14E-2,
-        n = 0.096,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R89"""
-)
-
-#endothermic - reverse of R89
-#entry(
-#    index = 90,
-#    label = "CXHO <=> HCO + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(3.94E18, 'm^2/(mol*s)'),
-#        n = -0.096,
-#        Ea=(232212, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R90"""
-#)
-
-entry(
-    index = 91,
-    label = "CH2OH + Pt <=> H2CXOH",
-    kinetics = StickingCoefficient(
-        A = 5.26E-2,
-        n = 0.233,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R91"""
-)
-
-#endothermic - reverse of R91
-#entry(
-#    index = 92,
-#    label = "H2CXOH <=> CH2OH + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(1.87E18, 'm^2/(mol*s)'),
-#        n = -0.233,
-#        Ea=(209200, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R92"""
-#)
-
-#endothermic - reverse of R94
-#entry(
-#    index = 93,
-#    label = "CH3OHX + Pt <=> CH3OX + HX",
-#    kinetics = SurfaceArrhenius(
-#        A=(1.61E15, 'm^2/(mol*s)'),
-#        n = 0.102,
-#        Ea=(78659, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R93. CH3OHX is vdW CH3OH."""
-#)
-
-entry(
-    index = 94,
-    label = "CH3OX + HX <=> CH3OHX + Pt",
-    kinetics = SurfaceArrhenius(
-        A=(8.43E15, 'm^2/(mol*s)'),
-        n = -0.102,
-        Ea=(17991, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R94. CH3OHX is vdW CH3OH."""
-)
-
-entry(
-    index = 95,
-    label = "CH3OX + Pt <=> CH2OX + HX",
-    kinetics = SurfaceArrhenius(
-        A=(1.54E15, 'm^2/(mol*s)'),
-        n = 0.192,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R95. CH2OX is vdW CH2O."""
-)
-
-#endothermic - reverse of R95
-#entry(
-#    index = 96,
-#    label = "CH2OX + HX <=> CH3OX + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(8.82E15, 'm^2/(mol*s)'),
-#        n = -0.192,
-#        Ea=(61505, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R96. CH2OX is vdW CH2O."""
-#)
-
-entry(
-    index = 97,
-    label = "CH2OX + Pt <=> CXHO + HX",
-    kinetics = SurfaceArrhenius(
-        A=(5.64E14, 'm^2/(mol*s)'),
-        n = 0.270,
-        Ea=(15062, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R97. CH2OX is vdW CH2O."""
-)
-
-#endothermic - reverse of R97
-#entry(
-#    index = 98,
-#    label = "CXHO + HX <=> CH2OX + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(2.40E16, 'm^2/(mol*s)'),
-#        n = -0.270,
-#        Ea=(87864, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R98. CH2OX is vdW CH2O."""
-#)
-
-entry(
-    index = 99,
-    label = "CXHO + Pt <=> OCX + HX",
-    kinetics = SurfaceArrhenius(
-        A=(3.97E14, 'm^2/(mol*s)'),
-        n = 0.330,
-        Ea=(0, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R99"""
-)
-
-#endothermic - reverse of R99
-#entry(
-#    index = 100,
-#    label = "OCX + HX <=> CXHO + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(3.40E16, 'm^2/(mol*s)'),
-#        n = -0.330,
-#        Ea=(128867, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R100"""
-#)
-
-entry(
-    index = 101,
-    label = "CH3OHX + Pt <=> H2CXOH + HX",
-    kinetics = SurfaceArrhenius(
-        A=(3.13E14, 'm^2/(mol*s)'),
-        n = 0.403,
-        Ea=(36401, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R101. CH3OHX is vdW CH3OH."""
-)
-
-#endothermic - reverse of R101
-#entry(
-#    index = 102,
-#    label = "H2CXOH + HX <=> CH3OHX + Pt",
-#    kinetics = SurfaceArrhenius(
-#        A=(4.32E16, 'm^2/(mol*s)'),
-#        n = -0.403,
-#        Ea=(61086, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R102. CH3OHX is vdW CH3OH."""
-#)
-
-#endothermic - reverse of R104
-#entry(
-#    index = 103,
-#    label = "H2CXOH + Pt <=> CH2OX + HX",
-#    kinetics = SurfaceArrhenius(
-#        A=(7.58E15, 'm^2/(mol*s)'),
-#        n = -0.104,
-#        Ea=(33054, 'J/mol'),
-#        Tmin = (200, 'K'),
-#        Tmax = (3000, 'K'),
-#    ),
-#    shortDesc = u"""Default""",
-#    longDesc = u"""R103. CH2OX is vdW CH2O."""
-#)
-
-entry(
-    index = 104,
-    label = "CH2OX + HX <=> H2CXOH + Pt",
-    kinetics = SurfaceArrhenius(
-        A=(1.78E15, 'm^2/(mol*s)'),
-        n = 0.104,
-        Ea=(9205, 'J/mol'),
-        Tmin = (200, 'K'),
-        Tmax = (3000, 'K'),
-    ),
-    shortDesc = u"""Default""",
-    longDesc = u"""R104. CH2OX is vdW CH2O."""
-)