From 3177452d8a61987e6205f3cd6a64669bcffbaa31 Mon Sep 17 00:00:00 2001 From: Emily Mazeau Date: Thu, 1 Feb 2018 18:10:10 -0500 Subject: [PATCH] adsorption.py testing database file copied from RMG-database repo. combination of commits with these messages: For the database unit tests, these files need to exist here too. New platinum adsorption groups in test_data/testing_database Renamed the adsorptionPt data in data/test_data/thermo (WHY is this duplicated?) It seems annoying that there is data/test_data/thermo AND testdata/testing_database/thermo that both need to be kept up to date. Fixing the adsorption thermo group definitions. So annoying this has to be fixed in the RMG-database repo AND in TWO places here (sigh) --- .../test_data/thermo/groups/adsorptionPt.py | 2113 +++++++++++++++++ .../thermo/groups/adsorptionPt.py | 2113 +++++++++++++++++ 2 files changed, 4226 insertions(+) create mode 100755 rmgpy/data/test_data/thermo/groups/adsorptionPt.py create mode 100755 rmgpy/test_data/testing_database/thermo/groups/adsorptionPt.py diff --git a/rmgpy/data/test_data/thermo/groups/adsorptionPt.py b/rmgpy/data/test_data/thermo/groups/adsorptionPt.py new file mode 100755 index 0000000000..df60255c13 --- /dev/null +++ b/rmgpy/data/test_data/thermo/groups/adsorptionPt.py @@ -0,0 +1,2113 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface Adsorption Corrections" +shortDesc = u"" +longDesc = u""" +Changes due to adsorbing on a surface. +Here, Pt(111) +Note: "-h" means "horizontal". +""" + +entry( + index = 1, + label = "R*", + group= +""" +1 R u0 +2 X u0 +""", + thermo=None, + shortDesc=u"""Anything adsorbed anyhow.""", + longDesc=u""" + R + x +*********** +This node should be empty, ensuring that one of the nodes below is used. +""", +) + +entry( + index = 1, + label = "R-*", + group = +""" +1 X u0 p0 c0 {2,S} +2 R u0 p0 c0 {1,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-3.01, -1.78, -0.96, -0.41, 0.23, 0.56, 0.91], 'cal/(mol*K)'), + H298=(-86.29, 'kcal/mol'), + S298=(-26.39, 'cal/(mol*K)'), + ), + 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. + + R + | +*********** +""" +) + +entry( + index = 2, + label = "(R2)*", + group = +""" +1 X u0 p0 c0 +2 R u0 p0 c0 {3,S} +3 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.13, 1.17, 1.19, 1.2, 1.21, 1.21, 1.22], 'cal/(mol*K)'), + H298=(-1.22, 'kcal/mol'), + S298=(-7.73, 'cal/(mol*K)'), + ), + 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. + + R-R + : +*********** +""" +) + +entry( + index = 3, + label = "(OR2)*", + group = +""" +1 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {4,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.88, 1.49, 1.82, 2.02, 2.22, 2.33, 2.43], 'cal/(mol*K)'), + H298=(-4.85, 'kcal/mol'), + S298=(-22.53, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2O vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RO-R + : +*********** +""" +) + +entry( + index = 4, + label = "O-*R", + group = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.34, 2.23, 2.7, 2.97, 3.25, 3.38, 3.5], 'cal/(mol*K)'), + H298=(-46.18, 'kcal/mol'), + S298=(-33.89, 'cal/(mol*K)'), + ), + 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. + + R + | + O + | +*********** +""" +) + +entry( + index = 5, + label = "(OROR)*", + group = +""" +1 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {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=([1.85, 2.13, 2.27, 2.35, 2.45, 2.51, 2.57], 'cal/(mol*K)'), + H298=(-6.72, 'kcal/mol'), + S298=(-26.31, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HO-OH vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RO-OR + : +*********** +""" +) + +entry( + index = 6, + label = "O-*O-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.43, 3.46, 3.9, 4.05, 4.07, 4.0, 3.85], 'cal/(mol*K)'), + H298=(-8.59, 'kcal/mol'), + S298=(-40.49, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from O2 bidentate, twice single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + O--O + | | +*********** +""" +) + +entry( + index = 7, + label = "O-*OR", + group = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.69, 3.13, 3.18, 3.12, 2.92, 2.76, 2.56], 'cal/(mol*K)'), + H298=(-17.47, 'kcal/mol'), + S298=(-31.56, 'cal/(mol*K)'), + ), + 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. + + OR + | + O + | +*********** +""" +) + +entry( + index = 8, + label = "O=*", + group = +""" +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.39, 0.26, 0.58, 0.77, 0.96, 1.05, 1.14], 'cal/(mol*K)'), + H298=(-99.97, 'kcal/mol'), + S298=(-30.95, 'cal/(mol*K)'), + ), + 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. + + O + || +*********** +""" +) + +entry( + index = 9, + label = "O-*NR2", + group = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 O u0 p2 c0 {1,S} {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.33, 1.18, 1.65, 1.93, 2.2, 2.32, 2.41], 'cal/(mol*K)'), + H298=(-16.75, 'kcal/mol'), + S298=(-33.37, 'cal/(mol*K)'), + ), + 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. + + NR2 + | + O + | +*********** +""" +) + +entry( + index = 10, + label = "O-*CR3", + group = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.28, 0.58, 0.85, 1.08, 1.4, 1.61, 1.93], 'cal/(mol*K)'), + H298=(-32.28, 'kcal/mol'), + S298=(-34.6, 'cal/(mol*K)'), + ), + 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. + + CR3 + | + O + | +*********** +""" +) + +entry( + index = 11, + label = "(NR3)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.23, 2.36, 3.08, 3.56, 4.11, 4.4, 4.69], 'cal/(mol*K)'), + H298=(-16.11, 'kcal/mol'), + S298=(-32.0, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NH3 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2N-R + : +*********** +""" +) + +entry( + index = 12, + label = "N-*R2", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.05, 0.88, 2.07, 2.81, 3.6, 3.99, 4.4], 'cal/(mol*K)'), + H298=(-48.33, 'kcal/mol'), + S298=(-47.88, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NH2 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + NR2 + | +*********** +""" +) + +entry( + index = 13, + label = "N=*R", + group = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-2.14, -0.29, 0.86, 1.58, 2.37, 2.76, 3.18], 'cal/(mol*K)'), + H298=(-80.92, 'kcal/mol'), + S298=(-40.72, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NH double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. +*********** +""" +) + +entry( + index = 14, + label = "N#*", + group = +""" +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.14, -0.25, 0.24, 0.52, 0.81, 0.96, 1.1], 'cal/(mol*K)'), + H298=(-147.51, 'kcal/mol'), + S298=(-32.92, 'cal/(mol*K)'), + ), + 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. + + N + ||| +*********** +""" +) + +entry( + index = 15, + label = "(NR2OR)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.44, 0.2, 0.73, 1.14, 1.69, 2.01, 2.35], 'cal/(mol*K)'), + H298=(-15.69, 'kcal/mol'), + S298=(-32.2, 'cal/(mol*K)'), + ), + 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. + + R2N-OR + : +*********** +""" +) + +entry( + index = 16, + label = "(NRO)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.27, 0.8, 1.4, 1.72, 1.98, 2.06, 2.17], 'cal/(mol*K)'), + H298=(-30.08, 'kcal/mol'), + S298=(-32.78, 'cal/(mol*K)'), + ), + 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. + + RN=O + : +*********** +""" +) + +entry( + index = 17, + label = "N-*ROR", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 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=([2.24, 3.32, 3.89, 4.22, 4.56, 4.73, 4.88], 'cal/(mol*K)'), + H298=(-32.32, 'kcal/mol'), + S298=(-45.51, 'cal/(mol*K)'), + ), + 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. + + R-N-OR + | +*********** +""" +) + +entry( + index = 18, + label = "N-*O", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.81, 2.7, 3.19, 3.47, 3.71, 3.77, 3.75], 'cal/(mol*K)'), + H298=(-37.18, 'kcal/mol'), + S298=(-40.63, 'cal/(mol*K)'), + ), + 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. + + O + || + N + | +*********** +""" +) + +entry( + index = 19, + label = "N=*O-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,D} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.05, 0.57, 0.86, 1.04, 1.2, 1.25, 1.26], 'cal/(mol*K)'), + H298=(-32.66, 'kcal/mol'), + S298=(-29.32, 'cal/(mol*K)'), + ), + 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. + + N--O + || | +*********** +""" +) + +entry( + index = 20, + label = "N=*OR", + group = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.65, 3.78, 4.29, 4.49, 4.55, 4.5, 4.48], 'cal/(mol*K)'), + H298=(-75.72, 'kcal/mol'), + S298=(-44.7, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NOH double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + OR + | + N + || +*********** +""" +) + +entry( + index = 21, + label = "(NR2NR2)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.13, 0.74, 1.16, 1.46, 1.84, 2.06, 2.3], 'cal/(mol*K)'), + H298=(-23.19, 'kcal/mol'), + S298=(-31.95, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2N-NH2 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2N-NR2 + : +*********** +""" +) + +entry( + index = 22, + label = "(NRNR)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {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=([3.21, 4.62, 5.24, 5.46, 5.43, 5.28, 5.02], 'cal/(mol*K)'), + H298=(-20.58, 'kcal/mol'), + S298=(-42.07, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HN-NH vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RN=NR + : +*********** +""" +) + +entry( + index = 23, + label = "N-*N-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.2, 1.21, 1.21, 1.21, 1.22, 1.22, 1.22], 'cal/(mol*K)'), + H298=(-2.39, 'kcal/mol'), + S298=(-13.89, 'cal/(mol*K)'), + ), + 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. + + N==N + | | +*********** +""" +) + +entry( + index = 24, + label = "N-*RNR2", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 R u0 p0 c0 {2,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=([1.92, 2.91, 3.52, 3.91, 4.35, 4.57, 4.79], 'cal/(mol*K)'), + H298=(-29.97, 'kcal/mol'), + S298=(-45.43, 'cal/(mol*K)'), + ), + 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. + + R-N-NR2 + | +*********** +""" +) + +entry( + index = 25, + label = "N-*NR", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.74, 2.91, 3.56, 3.93, 4.25, 4.37, 4.52], 'cal/(mol*K)'), + H298=(-25.14, 'kcal/mol'), + S298=(-43.45, 'cal/(mol*K)'), + ), + 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. + + NR + || + N + | +*********** +""" +) + +entry( + index = 26, + label = "N=*NR2", + group = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 R u0 p0 c0 {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([3.32, 4.56, 5.07, 5.2, 5.03, 4.79, 4.55], 'cal/(mol*K)'), + H298=(-47.66, 'kcal/mol'), + S298=(-43.17, 'cal/(mol*K)'), + ), + 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. + + NR2 + | + N + || +*********** +""" +) + +entry( + index = 27, + label = "N-*RN-*R", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.53, 4.03, 4.78, 5.11, 5.24, 5.17, 5.0], 'cal/(mol*K)'), + H298=(-23.37, 'kcal/mol'), + S298=(-43.91, 'cal/(mol*K)'), + ), + 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. + + RN--NR + | | +*********** +""" +) + +entry( + index = 28, + label = "N-*RCR3", + group = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.18, 2.22, 2.89, 3.33, 3.85, 4.12, 4.45], 'cal/(mol*K)'), + H298=(-43.5, 'kcal/mol'), + S298=(-46.63, 'cal/(mol*K)'), + ), + 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. + + R-N-CR3 + | +*********** +""" +) + +entry( + index = 29, + label = "N-*CR2", + group = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.99, 2.96, 3.5, 3.83, 4.17, 4.33, 4.54], 'cal/(mol*K)'), + H298=(-39.07, 'kcal/mol'), + S298=(-44.16, 'cal/(mol*K)'), + ), + 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. + + CR2 + || + N + | +*********** +""" +) + +entry( + index = 30, + label = "N=*CR3", + group = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.12, 1.89, 2.43, 2.81, 3.29, 3.59, 4.07], 'cal/(mol*K)'), + H298=(-71.1, 'kcal/mol'), + S298=(-47.17, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from N-CH3 double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR3 + | + N + || +*********** +""" +) + +entry( + index = 31, + label = "N-*O2", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p0 c+1 {1,S} {3,S} {4,D} +3 O u0 p2 c-1 {2,S} +4 O u0 p2 c0 {2,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.35, 2.6, 2.67, 2.66, 2.61, 2.57, 2.5], 'cal/(mol*K)'), + H298=(-16.1, 'kcal/mol'), + S298=(-33.93, 'cal/(mol*K)'), + ), + 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. + + O-N=O + | +*********** +""" +) + +entry( + index = 32, + label = "Cq*", + group = +""" +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-2.0, -0.88, -0.22, 0.18, 0.61, 0.82, 1.04], 'cal/(mol*K)'), + H298=(-156.9, 'kcal/mol'), + S298=(-31.82, 'cal/(mol*K)'), + ), + 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. + + C + |||| +*********** +""" +) + +entry( + index = 33, + label = "C-*C-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.98, 2.17, 2.79, 3.13, 3.44, 3.55, 3.63], 'cal/(mol*K)'), + H298=(-137.31, 'kcal/mol'), + S298=(-41.99, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from C-C bidentate, twice double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + C--C + | | +*********** +""" +) + +entry( + index = 34, + label = "C=*CR2", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 R u0 p0 c0 {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.2, 0.67, 1.9, 2.71, 3.62, 4.07, 4.52], 'cal/(mol*K)'), + H298=(-93.15, 'kcal/mol'), + S298=(-48.06, 'cal/(mol*K)'), + ), + 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. + + CR2 + || + C + || +*********** +""" +) + +entry( + index = 35, + label = "C#*CR3", + group = +""" +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.98, 1.94, 2.58, 3.04, 3.6, 3.92, 4.33], 'cal/(mol*K)'), + H298=(-129.74, 'kcal/mol'), + S298=(-45.92, 'cal/(mol*K)'), + ), + 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. + + CR3 + | + C + ||| +*********** +""" +) + +entry( + index = 36, + label = "C#*R", + group = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-2.35, -0.42, 0.76, 1.49, 2.29, 2.68, 3.14], 'cal/(mol*K)'), + H298=(-145.5, 'kcal/mol'), + S298=(-40.0, 'cal/(mol*K)'), + ), + 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. + + R + | + C + ||| +*********** +""" +) + +entry( + index = 37, + label = "C=*RC=*R", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.05, 1.59, 2.7, 3.47, 4.37, 4.8, 5.11], 'cal/(mol*K)'), + H298=(-47.33, 'kcal/mol'), + S298=(-31.36, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH-CH bidentate, twice double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R-C--C-R + || || +*********** +""" +) + +entry( + index = 38, + label = "C=*R2", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.54, 0.48, 1.74, 2.53, 3.38, 3.8, 4.29], 'cal/(mol*K)'), + H298=(-85.5, 'kcal/mol'), + S298=(-42.7, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH2 double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R-C-R + || +*********** +""" +) + +entry( + index = 39, + label = "C-*R2C-*R2", + 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 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {4,S} +8 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.94, 3.35, 4.13, 4.56, 4.94, 5.08, 5.11], 'cal/(mol*K)'), + H298=(-22.63, 'kcal/mol'), + S298=(-41.46, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH2-CH2 bidentate, twice single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2C--CR2 + | | +*********** +""" +) + +entry( + index = 40, + label = "C-*R3", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.56, 0.74, 1.74, 2.48, 3.45, 4.0, 4.58], 'cal/(mol*K)'), + H298=(-41.63, 'kcal/mol'), + S298=(-32.73, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH3 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR3 + | +*********** +""" +) + +entry( + index = 41, + label = "(CR3CR3)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +8 R u0 p0 c0 {3,S} +9 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.46, 2.5, 2.52, 2.53, 2.53, 2.53, 2.51], 'cal/(mol*K)'), + H298=(-4.64, 'kcal/mol'), + S298=(-15.11, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH3-CH3 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R3C-CR3 + : +*********** +""" +) + +entry( + index = 42, + label = "(CR4)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.42, 2.45, 2.46, 2.47, 2.48, 2.48, 2.47], 'cal/(mol*K)'), + H298=(-2.4, 'kcal/mol'), + S298=(-6.92, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH4 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R3C-R + : +*********** +""" +) + +entry( + index = 43, + label = "C=*N-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,D} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.99, 3.32, 3.51, 3.63, 3.74, 3.76, 3.74], 'cal/(mol*K)'), + H298=(-77.01, 'kcal/mol'), + S298=(-34.98, 'cal/(mol*K)'), + ), + 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. + + C==N + || | +*********** +""" +) + +entry( + index = 44, + label = "C=*NR", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.64, 3.53, 4.09, 4.44, 4.81, 4.96, 5.04], 'cal/(mol*K)'), + H298=(-40.56, 'kcal/mol'), + S298=(-30.68, 'cal/(mol*K)'), + ), + 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. + + NR + || + C + || +*********** +""" +) + +entry( + index = 45, + label = "C#*NR2", + group = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 R u0 p0 c0 {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([3.38, 4.13, 4.45, 4.59, 4.65, 4.62, 4.6], 'cal/(mol*K)'), + H298=(-94.24, 'kcal/mol'), + S298=(-49.82, 'cal/(mol*K)'), + ), + 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. + + NR2 + | + C + ||| +*********** +""" +) + +entry( + index = 46, + label = "C=*O", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.21, 2.9, 3.29, 3.53, 3.74, 3.8, 3.78], 'cal/(mol*K)'), + H298=(-34.7, 'kcal/mol'), + S298=(-38.09, 'cal/(mol*K)'), + ), + 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. + + O + || + C + || +*********** +""" +) + +entry( + index = 47, + label = "C#*OR", + group = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.23, 3.29, 3.83, 4.12, 4.34, 4.41, 4.5], 'cal/(mol*K)'), + H298=(-99.0, 'kcal/mol'), + S298=(-43.75, 'cal/(mol*K)'), + ), + 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. + + OR + | + C + ||| +*********** +""" +) + +entry( + index = 48, + label = "C-*R2C=*R", + 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 C u0 p0 c0 {2,D} {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=([-1.55, 0.65, 2.05, 2.94, 3.91, 4.38, 4.78], 'cal/(mol*K)'), + H298=(-65.6, 'kcal/mol'), + S298=(-53.04, 'cal/(mol*K)'), + ), + 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. + + R2C--CR + | || +*********** +""" +) + +entry( + index = 49, + label = "C-*R2CR3", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {3,S} +8 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.67, -0.64, 0.12, 0.68, 1.38, 1.78, 2.19], 'cal/(mol*K)'), + H298=(-41.42, 'kcal/mol'), + S298=(-38.35, 'cal/(mol*K)'), + ), + 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. + + R + | + R-C-CR3 + | +*********** +""" +) + +entry( + index = 50, + label = "(CR2NR)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 N u0 p1 c0 {2,D} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.62, 1.68, 2.22, 2.47, 2.62, 2.62, 2.54], 'cal/(mol*K)'), + H298=(-5.98, 'kcal/mol'), + S298=(-33.14, 'cal/(mol*K)'), + ), + 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. + + R2C=NR + : +*********** +""" +) + +entry( + index = 51, + label = "C-*R2NR2", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.06, -0.27, 0.37, 0.85, 1.47, 1.83, 2.21], 'cal/(mol*K)'), + H298=(-46.51, 'kcal/mol'), + S298=(-35.43, 'cal/(mol*K)'), + ), + 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. + + R + | + R-C-NR2 + | +*********** +""" +) + +entry( + index = 52, + label = "(CR2O)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 O u0 p2 c0 {2,D} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.12, 1.56, 2.29, 2.63, 2.79, 2.75, 2.6], 'cal/(mol*K)'), + H298=(-5.18, 'kcal/mol'), + S298=(-34.64, 'cal/(mol*K)'), + ), + 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. + + R2C=O + : +*********** +""" +) + +entry( + index = 53, + label = "C-*R2OR", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.37, -0.44, 0.27, 0.8, 1.48, 1.87, 2.27], 'cal/(mol*K)'), + H298=(-44.42, 'kcal/mol'), + S298=(-35.7, 'cal/(mol*K)'), + ), + 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. + + R + | + R-C-OR + | +*********** +""" +) + +entry( + index = 54, + label = "(CR3NR2)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {7,S} {8,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +8 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.09, 0.79, 1.24, 1.54, 1.88, 2.06, 2.26], 'cal/(mol*K)'), + H298=(-20.93, 'kcal/mol'), + S298=(-33.73, 'cal/(mol*K)'), + ), + 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. + + R3C-NR2 + : +*********** +""" +) + +entry( + index = 55, + label = "(CR3OR)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 O u0 p2 c0 {2,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.69, 2.05, 2.23, 2.33, 2.4, 2.43, 2.45], 'cal/(mol*K)'), + H298=(-7.47, 'kcal/mol'), + S298=(-28.83, 'cal/(mol*K)'), + ), + 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. + + R3C-OR + : +*********** +""" +) + +entry( + index = 56, + label = "C-*RC=*", + 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,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.85, 2.25, 3.11, 3.66, 4.25, 4.53, 4.78], 'cal/(mol*K)'), + H298=(-95.45, 'kcal/mol'), + S298=(-42.29, 'cal/(mol*K)'), + ), + 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. + + RC--C + | || +*********** +""" +) + +entry( + index = 57, + label = "C-*RCR2", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 R u0 p0 c0 {2,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=([0.22, 1.96, 3.02, 3.67, 4.35, 4.65, 4.89], 'cal/(mol*K)'), + H298=(-65.44, 'kcal/mol'), + S298=(-48.91, 'cal/(mol*K)'), + ), + 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. + + CR2 + || + C-R + | +*********** +""" +) + +entry( + index = 58, + label = "C=*RCR3", + group = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.11, 2.09, 2.75, 3.2, 3.72, 4.0, 4.37], 'cal/(mol*K)'), + H298=(-83.24, 'kcal/mol'), + S298=(-44.11, 'cal/(mol*K)'), + ), + 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. + + CR3 + | + C-R + || +*********** +""" +) + +entry( + index = 59, + label = "(CRN)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,T} {4,S} +3 N u0 p1 c0 {2,T} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.03, 0.84, 1.41, 1.79, 2.22, 2.4, 2.53], 'cal/(mol*K)'), + H298=(-0.94, 'kcal/mol'), + S298=(-22.92, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HCN vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RC#N + : +*********** +""" +) + +entry( + index = 60, + label = "C=*RN=*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.72, 2.17, 3.13, 3.78, 4.5, 4.82, 5.03], 'cal/(mol*K)'), + H298=(-15.96, 'kcal/mol'), + S298=(-35.76, 'cal/(mol*K)'), + ), + 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. + + R + | + C--N + || || +*********** +""" +) + +entry( + index = 61, + label = "C-*RNR", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 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=([-0.28, 0.62, 1.17, 1.52, 1.89, 2.07, 2.25], 'cal/(mol*K)'), + H298=(-51.9, 'kcal/mol'), + S298=(-33.8, 'cal/(mol*K)'), + ), + 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. + + NR + || + C-R + | +*********** +""" +) + +entry( + index = 62, + label = "C=*RN-*R", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.09, 2.47, 3.27, 3.76, 4.25, 4.47, 4.67], 'cal/(mol*K)'), + H298=(-58.44, 'kcal/mol'), + S298=(-46.17, 'cal/(mol*K)'), + ), + 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. + + RC--NR + || | +*********** +""" +) + +entry( + index = 63, + label = "C=*RNR2", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 R u0 p0 c0 {2,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=([0.47, 1.4, 1.85, 2.07, 2.21, 2.24, 2.27], 'cal/(mol*K)'), + H298=(-62.35, 'kcal/mol'), + S298=(-33.34, 'cal/(mol*K)'), + ), + 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. + + NR2 + | + C-R + || +*********** +""" +) + +entry( + index = 64, + label = "C-*RO", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.71, 0.27, 0.89, 1.28, 1.69, 1.9, 2.14], 'cal/(mol*K)'), + H298=(-51.82, 'kcal/mol'), + S298=(-33.46, 'cal/(mol*K)'), + ), + 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. + + R + | + C=O + | +*********** +""" +) + +entry( + index = 65, + label = "C=*RO-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 O u0 p2 c0 {2,S} {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.21, 2.72, 3.6, 4.09, 4.5, 4.63, 4.73], 'cal/(mol*K)'), + H298=(-44.71, 'kcal/mol'), + S298=(-45.92, 'cal/(mol*K)'), + ), + 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. + + R + | + C--O + || | +*********** +""" +) + +entry( + index = 66, + label = "C=*ROR", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 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=([-0.51, 0.59, 1.21, 1.58, 1.97, 2.17, 2.38], 'cal/(mol*K)'), + H298=(-69.06, 'kcal/mol'), + S298=(-33.81, 'cal/(mol*K)'), + ), + 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. + + OR + | + C-R + || +*********** +""" +) + +entry( + index = 67, + label = "C*", + group = +""" +1 X u0 {2,[S,D,T,Q]} +2 C u0 {1,[S,D,T,Q]} +""", + thermo=u'C-*R3', +) + +entry( + index = 68, + label = "N*", + group = +""" +1 X u0 {2,[S,D,T,Q]} +2 N u0 {1,[S,D,T,Q]} +""", + thermo=u'N-*R2', +) + +entry( + index = 69, + label = "O*", + group = +""" +1 X u0 {2,[S,D,T,Q]} +2 O u0 {1,[S,D,T,Q]} +""", + thermo=u'O-*R', +) + +entry( + index = 70, + label = "R*single_chemisorbed", + group = +""" +1 X u0 {2,[S,D,T,Q]} +2 R u0 {1,[S,D,T,Q]} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.09, 1.28, 2.17, 2.75, 3.43, 3.79, 4.16], 'cal/(mol*K)'), + H298=(-45.38, 'kcal/mol'), + S298=(-38.17, 'cal/(mol*K)'), + ), + shortDesc=u"""Average of C-*R3, N-*R2 and O-*R thermo. """ +) + +entry( + index = 71, + label = "C*C*", + group = +""" +1 X u0 +2 X u0 +3 C u0 +4 C u0 +""", + thermo=u'C-*R2C-*R2', +) + +entry( + index = 72, + label = "C*N*", + group = +""" +1 X u0 +2 X u0 +3 C u0 +4 N u0 +""", + thermo=u'C=*RN-*R', +) + +entry( + index = 73, + label = "C*O*", + group = +""" +1 X u0 +2 X u0 +3 C u0 +4 O u0 +""", + thermo=u'C=*RO-*R', +) + +entry( + index = 74, + label = "N*N*", + group = +""" +1 X u0 +2 X u0 +3 N u0 +4 N u0 +""", + thermo=u'N-*RN-*R', +) + +entry( + index = 75, + label = "R*bidentate", + group = +""" +1 X u0 +2 X u0 +3 R u0 +4 R u0 +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.69, 3.14, 3.95, 4.38, 4.73, 4.84, 4,88], 'cal/(mol*K)'), + H298=(-37.29, 'kcal/mol'), + S298=(-44.37, 'cal/(mol*K)'), + ), + shortDesc=u"""Average of C-*R2C-*R2, C=*RN-*R, C=*RO-* and N-*RN-*R thermo. """ +) + +entry( + index = 76, + label = "R*vdW", + group = +""" +1 X u0 +2 R u0 +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.51, 2.1, 2.45, 2.68, 2.94, 3.07, 3.2], 'cal/(mol*K)'), + H298=(-7.79, 'kcal/mol'), + S298=(-20.48, 'cal/(mol*K)'), + ), + shortDesc=u"""Average of (CR4)*, (NR3)* and (OR2)* thermo. """ +) + +entry( + index = 77, + label = "N*O*", + group = +""" +1 X u0 p0 c0 {2,S} {3,[S,D]} +2 X u0 p0 c0 {1,S} {4,[S,D]} +3 N u0 p1 c0 {1,[S,D]} {4,[S,D]} +4 O u0 p2 c0 {2,[S,D]} {3,[S,D]} +""", + thermo=u'N=*O-*', + longDesc=u"""Is there really any way to do N*O* besides N=*O-* ?""" +) + +entry( + index = 78, + label = "O*O*", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +""", + thermo=u'O-*O-*', + longDesc=u"""Is there really any way to do O*O* besides O-*O-* ?""" +) + +entry( + index = 79, + label = "N#*R", + group = +""" +1 X u0 {2,T} +2 N u0 {1,T} {3,[S,D]} +3 R u0 {2,[S,D]} +""", + thermo=u'N*' +) + +entry( + index = 80, + label = "(CR3)*", + group = +""" +1 X u0 +2 C u0 {3,D} {4,S} {5,S} +3 R u0 {2,D} +4 R u0 {2,S} +5 R u0 {2,S} +""", + thermo=u'(CR2NR)*', + longDesc=u"""Perhaps should be an average?""" +) + +entry( + index = 81, + label = "(CR2)*", + group = +""" +1 X u0 +2 C u0 {3,[S,D,T]} {4,[S,D,T]} +3 R u0 {2,[S,D,T]} +4 R u0 {2,[S,D,T]} +""", + thermo=u'(CRN)*' +) + +entry( + index = 82, + label = "(NR2CR3)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 Cs u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=u'(NR3)*', + longDesc=u"""Do we have data for this?""" +) + +entry( + index = 83, + label = "(NR2)*", + group = +""" +1 X u0 +2 N u0 {3,D} {4,S} +3 R u0 {2,D} +4 R u0 {2,S} +""", + thermo=u'(NRO)*', + longDesc=u"""Parent of (RN=O)* and (RN=NR)*. Should it be an average?""" +) + +tree( +""" +L1: R* + L2: R*bidentate + L3: C*C* + L4: C-*C-* + L4: C=*RC=*R + L4: C-*R2C-*R2 + L4: C-*R2C=*R + L4: C-*RC=* + L3: C*N* + L4: C=*N-* + L4: C=*RN=* + L4: C=*RN-*R + L3: C*O* + L4: C=*RO-* + L3: N*N* + L4: N-*N-* + L4: N-*RN-*R + L3: N*O* + L4: N=*O-* + L3: O*O* + L4: O-*O-* + L2: R*single_chemisorbed + L3: C* + L4: Cq* + L4: C#*R + L5: C#*CR3 + L5: C#*NR2 + L5: C#*OR + L4: C=*R2 + L5: C=*RCR3 + L5: C=*RNR2 + L5: C=*ROR + L5: C=*CR2 + L5: C=*NR + L4: C-*R3 + L5: C-*R2CR3 + L5: C-*R2NR2 + L5: C-*R2OR + L5: C-*RCR2 + L5: C-*RNR + L5: C-*RO + L3: N* + L4: N#*R + L4: N=*R + L5: N=*CR3 + L5: N=*NR2 + L5: N=*OR + L4: N-*R2 + L5: N-*RCR3 + L5: N-*RNR2 + L5: N-*ROR + L5: N-*CR2 + L5: N-*NR + L3: O* + L4: O=* + L4: O-*R + L5: O-*CR3 + L5: O-*NR2 + L5: O-*OR + L2: R*vdW + L3: (CR4)* + L4: (CR3CR3)* + L4: (CR3NR2)* + L4: (CR3OR)* + L3: (CR3)* + L4: (CR2NR)* + L4: (CR2O)* + L3: (CR2)* + L4: (CRN)* + L3: (NR3)* + L4: (NR2CR3)* + L4: (NR2NR2)* + L4: (NR2OR)* + L3: (NR2)* + L4: (NRO)* + L4: (NRNR)* + L3: (OR2)* + L4: (OROR)* + +""" +) diff --git a/rmgpy/test_data/testing_database/thermo/groups/adsorptionPt.py b/rmgpy/test_data/testing_database/thermo/groups/adsorptionPt.py new file mode 100755 index 0000000000..df60255c13 --- /dev/null +++ b/rmgpy/test_data/testing_database/thermo/groups/adsorptionPt.py @@ -0,0 +1,2113 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface Adsorption Corrections" +shortDesc = u"" +longDesc = u""" +Changes due to adsorbing on a surface. +Here, Pt(111) +Note: "-h" means "horizontal". +""" + +entry( + index = 1, + label = "R*", + group= +""" +1 R u0 +2 X u0 +""", + thermo=None, + shortDesc=u"""Anything adsorbed anyhow.""", + longDesc=u""" + R + x +*********** +This node should be empty, ensuring that one of the nodes below is used. +""", +) + +entry( + index = 1, + label = "R-*", + group = +""" +1 X u0 p0 c0 {2,S} +2 R u0 p0 c0 {1,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-3.01, -1.78, -0.96, -0.41, 0.23, 0.56, 0.91], 'cal/(mol*K)'), + H298=(-86.29, 'kcal/mol'), + S298=(-26.39, 'cal/(mol*K)'), + ), + 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. + + R + | +*********** +""" +) + +entry( + index = 2, + label = "(R2)*", + group = +""" +1 X u0 p0 c0 +2 R u0 p0 c0 {3,S} +3 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.13, 1.17, 1.19, 1.2, 1.21, 1.21, 1.22], 'cal/(mol*K)'), + H298=(-1.22, 'kcal/mol'), + S298=(-7.73, 'cal/(mol*K)'), + ), + 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. + + R-R + : +*********** +""" +) + +entry( + index = 3, + label = "(OR2)*", + group = +""" +1 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {4,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.88, 1.49, 1.82, 2.02, 2.22, 2.33, 2.43], 'cal/(mol*K)'), + H298=(-4.85, 'kcal/mol'), + S298=(-22.53, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2O vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RO-R + : +*********** +""" +) + +entry( + index = 4, + label = "O-*R", + group = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.34, 2.23, 2.7, 2.97, 3.25, 3.38, 3.5], 'cal/(mol*K)'), + H298=(-46.18, 'kcal/mol'), + S298=(-33.89, 'cal/(mol*K)'), + ), + 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. + + R + | + O + | +*********** +""" +) + +entry( + index = 5, + label = "(OROR)*", + group = +""" +1 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {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=([1.85, 2.13, 2.27, 2.35, 2.45, 2.51, 2.57], 'cal/(mol*K)'), + H298=(-6.72, 'kcal/mol'), + S298=(-26.31, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HO-OH vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RO-OR + : +*********** +""" +) + +entry( + index = 6, + label = "O-*O-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.43, 3.46, 3.9, 4.05, 4.07, 4.0, 3.85], 'cal/(mol*K)'), + H298=(-8.59, 'kcal/mol'), + S298=(-40.49, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from O2 bidentate, twice single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + O--O + | | +*********** +""" +) + +entry( + index = 7, + label = "O-*OR", + group = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.69, 3.13, 3.18, 3.12, 2.92, 2.76, 2.56], 'cal/(mol*K)'), + H298=(-17.47, 'kcal/mol'), + S298=(-31.56, 'cal/(mol*K)'), + ), + 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. + + OR + | + O + | +*********** +""" +) + +entry( + index = 8, + label = "O=*", + group = +""" +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.39, 0.26, 0.58, 0.77, 0.96, 1.05, 1.14], 'cal/(mol*K)'), + H298=(-99.97, 'kcal/mol'), + S298=(-30.95, 'cal/(mol*K)'), + ), + 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. + + O + || +*********** +""" +) + +entry( + index = 9, + label = "O-*NR2", + group = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 O u0 p2 c0 {1,S} {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.33, 1.18, 1.65, 1.93, 2.2, 2.32, 2.41], 'cal/(mol*K)'), + H298=(-16.75, 'kcal/mol'), + S298=(-33.37, 'cal/(mol*K)'), + ), + 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. + + NR2 + | + O + | +*********** +""" +) + +entry( + index = 10, + label = "O-*CR3", + group = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.28, 0.58, 0.85, 1.08, 1.4, 1.61, 1.93], 'cal/(mol*K)'), + H298=(-32.28, 'kcal/mol'), + S298=(-34.6, 'cal/(mol*K)'), + ), + 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. + + CR3 + | + O + | +*********** +""" +) + +entry( + index = 11, + label = "(NR3)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.23, 2.36, 3.08, 3.56, 4.11, 4.4, 4.69], 'cal/(mol*K)'), + H298=(-16.11, 'kcal/mol'), + S298=(-32.0, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NH3 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2N-R + : +*********** +""" +) + +entry( + index = 12, + label = "N-*R2", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.05, 0.88, 2.07, 2.81, 3.6, 3.99, 4.4], 'cal/(mol*K)'), + H298=(-48.33, 'kcal/mol'), + S298=(-47.88, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NH2 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + NR2 + | +*********** +""" +) + +entry( + index = 13, + label = "N=*R", + group = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-2.14, -0.29, 0.86, 1.58, 2.37, 2.76, 3.18], 'cal/(mol*K)'), + H298=(-80.92, 'kcal/mol'), + S298=(-40.72, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NH double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. +*********** +""" +) + +entry( + index = 14, + label = "N#*", + group = +""" +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.14, -0.25, 0.24, 0.52, 0.81, 0.96, 1.1], 'cal/(mol*K)'), + H298=(-147.51, 'kcal/mol'), + S298=(-32.92, 'cal/(mol*K)'), + ), + 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. + + N + ||| +*********** +""" +) + +entry( + index = 15, + label = "(NR2OR)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.44, 0.2, 0.73, 1.14, 1.69, 2.01, 2.35], 'cal/(mol*K)'), + H298=(-15.69, 'kcal/mol'), + S298=(-32.2, 'cal/(mol*K)'), + ), + 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. + + R2N-OR + : +*********** +""" +) + +entry( + index = 16, + label = "(NRO)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.27, 0.8, 1.4, 1.72, 1.98, 2.06, 2.17], 'cal/(mol*K)'), + H298=(-30.08, 'kcal/mol'), + S298=(-32.78, 'cal/(mol*K)'), + ), + 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. + + RN=O + : +*********** +""" +) + +entry( + index = 17, + label = "N-*ROR", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 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=([2.24, 3.32, 3.89, 4.22, 4.56, 4.73, 4.88], 'cal/(mol*K)'), + H298=(-32.32, 'kcal/mol'), + S298=(-45.51, 'cal/(mol*K)'), + ), + 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. + + R-N-OR + | +*********** +""" +) + +entry( + index = 18, + label = "N-*O", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.81, 2.7, 3.19, 3.47, 3.71, 3.77, 3.75], 'cal/(mol*K)'), + H298=(-37.18, 'kcal/mol'), + S298=(-40.63, 'cal/(mol*K)'), + ), + 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. + + O + || + N + | +*********** +""" +) + +entry( + index = 19, + label = "N=*O-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,D} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.05, 0.57, 0.86, 1.04, 1.2, 1.25, 1.26], 'cal/(mol*K)'), + H298=(-32.66, 'kcal/mol'), + S298=(-29.32, 'cal/(mol*K)'), + ), + 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. + + N--O + || | +*********** +""" +) + +entry( + index = 20, + label = "N=*OR", + group = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.65, 3.78, 4.29, 4.49, 4.55, 4.5, 4.48], 'cal/(mol*K)'), + H298=(-75.72, 'kcal/mol'), + S298=(-44.7, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NOH double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + OR + | + N + || +*********** +""" +) + +entry( + index = 21, + label = "(NR2NR2)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.13, 0.74, 1.16, 1.46, 1.84, 2.06, 2.3], 'cal/(mol*K)'), + H298=(-23.19, 'kcal/mol'), + S298=(-31.95, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2N-NH2 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2N-NR2 + : +*********** +""" +) + +entry( + index = 22, + label = "(NRNR)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {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=([3.21, 4.62, 5.24, 5.46, 5.43, 5.28, 5.02], 'cal/(mol*K)'), + H298=(-20.58, 'kcal/mol'), + S298=(-42.07, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HN-NH vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RN=NR + : +*********** +""" +) + +entry( + index = 23, + label = "N-*N-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.2, 1.21, 1.21, 1.21, 1.22, 1.22, 1.22], 'cal/(mol*K)'), + H298=(-2.39, 'kcal/mol'), + S298=(-13.89, 'cal/(mol*K)'), + ), + 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. + + N==N + | | +*********** +""" +) + +entry( + index = 24, + label = "N-*RNR2", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 R u0 p0 c0 {2,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=([1.92, 2.91, 3.52, 3.91, 4.35, 4.57, 4.79], 'cal/(mol*K)'), + H298=(-29.97, 'kcal/mol'), + S298=(-45.43, 'cal/(mol*K)'), + ), + 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. + + R-N-NR2 + | +*********** +""" +) + +entry( + index = 25, + label = "N-*NR", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.74, 2.91, 3.56, 3.93, 4.25, 4.37, 4.52], 'cal/(mol*K)'), + H298=(-25.14, 'kcal/mol'), + S298=(-43.45, 'cal/(mol*K)'), + ), + 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. + + NR + || + N + | +*********** +""" +) + +entry( + index = 26, + label = "N=*NR2", + group = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 R u0 p0 c0 {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([3.32, 4.56, 5.07, 5.2, 5.03, 4.79, 4.55], 'cal/(mol*K)'), + H298=(-47.66, 'kcal/mol'), + S298=(-43.17, 'cal/(mol*K)'), + ), + 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. + + NR2 + | + N + || +*********** +""" +) + +entry( + index = 27, + label = "N-*RN-*R", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.53, 4.03, 4.78, 5.11, 5.24, 5.17, 5.0], 'cal/(mol*K)'), + H298=(-23.37, 'kcal/mol'), + S298=(-43.91, 'cal/(mol*K)'), + ), + 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. + + RN--NR + | | +*********** +""" +) + +entry( + index = 28, + label = "N-*RCR3", + group = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.18, 2.22, 2.89, 3.33, 3.85, 4.12, 4.45], 'cal/(mol*K)'), + H298=(-43.5, 'kcal/mol'), + S298=(-46.63, 'cal/(mol*K)'), + ), + 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. + + R-N-CR3 + | +*********** +""" +) + +entry( + index = 29, + label = "N-*CR2", + group = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.99, 2.96, 3.5, 3.83, 4.17, 4.33, 4.54], 'cal/(mol*K)'), + H298=(-39.07, 'kcal/mol'), + S298=(-44.16, 'cal/(mol*K)'), + ), + 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. + + CR2 + || + N + | +*********** +""" +) + +entry( + index = 30, + label = "N=*CR3", + group = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.12, 1.89, 2.43, 2.81, 3.29, 3.59, 4.07], 'cal/(mol*K)'), + H298=(-71.1, 'kcal/mol'), + S298=(-47.17, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from N-CH3 double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR3 + | + N + || +*********** +""" +) + +entry( + index = 31, + label = "N-*O2", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p0 c+1 {1,S} {3,S} {4,D} +3 O u0 p2 c-1 {2,S} +4 O u0 p2 c0 {2,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.35, 2.6, 2.67, 2.66, 2.61, 2.57, 2.5], 'cal/(mol*K)'), + H298=(-16.1, 'kcal/mol'), + S298=(-33.93, 'cal/(mol*K)'), + ), + 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. + + O-N=O + | +*********** +""" +) + +entry( + index = 32, + label = "Cq*", + group = +""" +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-2.0, -0.88, -0.22, 0.18, 0.61, 0.82, 1.04], 'cal/(mol*K)'), + H298=(-156.9, 'kcal/mol'), + S298=(-31.82, 'cal/(mol*K)'), + ), + 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. + + C + |||| +*********** +""" +) + +entry( + index = 33, + label = "C-*C-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.98, 2.17, 2.79, 3.13, 3.44, 3.55, 3.63], 'cal/(mol*K)'), + H298=(-137.31, 'kcal/mol'), + S298=(-41.99, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from C-C bidentate, twice double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + C--C + | | +*********** +""" +) + +entry( + index = 34, + label = "C=*CR2", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 R u0 p0 c0 {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.2, 0.67, 1.9, 2.71, 3.62, 4.07, 4.52], 'cal/(mol*K)'), + H298=(-93.15, 'kcal/mol'), + S298=(-48.06, 'cal/(mol*K)'), + ), + 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. + + CR2 + || + C + || +*********** +""" +) + +entry( + index = 35, + label = "C#*CR3", + group = +""" +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.98, 1.94, 2.58, 3.04, 3.6, 3.92, 4.33], 'cal/(mol*K)'), + H298=(-129.74, 'kcal/mol'), + S298=(-45.92, 'cal/(mol*K)'), + ), + 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. + + CR3 + | + C + ||| +*********** +""" +) + +entry( + index = 36, + label = "C#*R", + group = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-2.35, -0.42, 0.76, 1.49, 2.29, 2.68, 3.14], 'cal/(mol*K)'), + H298=(-145.5, 'kcal/mol'), + S298=(-40.0, 'cal/(mol*K)'), + ), + 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. + + R + | + C + ||| +*********** +""" +) + +entry( + index = 37, + label = "C=*RC=*R", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.05, 1.59, 2.7, 3.47, 4.37, 4.8, 5.11], 'cal/(mol*K)'), + H298=(-47.33, 'kcal/mol'), + S298=(-31.36, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH-CH bidentate, twice double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R-C--C-R + || || +*********** +""" +) + +entry( + index = 38, + label = "C=*R2", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.54, 0.48, 1.74, 2.53, 3.38, 3.8, 4.29], 'cal/(mol*K)'), + H298=(-85.5, 'kcal/mol'), + S298=(-42.7, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH2 double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R-C-R + || +*********** +""" +) + +entry( + index = 39, + label = "C-*R2C-*R2", + 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 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {4,S} +8 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.94, 3.35, 4.13, 4.56, 4.94, 5.08, 5.11], 'cal/(mol*K)'), + H298=(-22.63, 'kcal/mol'), + S298=(-41.46, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH2-CH2 bidentate, twice single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2C--CR2 + | | +*********** +""" +) + +entry( + index = 40, + label = "C-*R3", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.56, 0.74, 1.74, 2.48, 3.45, 4.0, 4.58], 'cal/(mol*K)'), + H298=(-41.63, 'kcal/mol'), + S298=(-32.73, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH3 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR3 + | +*********** +""" +) + +entry( + index = 41, + label = "(CR3CR3)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +8 R u0 p0 c0 {3,S} +9 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.46, 2.5, 2.52, 2.53, 2.53, 2.53, 2.51], 'cal/(mol*K)'), + H298=(-4.64, 'kcal/mol'), + S298=(-15.11, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH3-CH3 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R3C-CR3 + : +*********** +""" +) + +entry( + index = 42, + label = "(CR4)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.42, 2.45, 2.46, 2.47, 2.48, 2.48, 2.47], 'cal/(mol*K)'), + H298=(-2.4, 'kcal/mol'), + S298=(-6.92, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH4 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R3C-R + : +*********** +""" +) + +entry( + index = 43, + label = "C=*N-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,D} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.99, 3.32, 3.51, 3.63, 3.74, 3.76, 3.74], 'cal/(mol*K)'), + H298=(-77.01, 'kcal/mol'), + S298=(-34.98, 'cal/(mol*K)'), + ), + 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. + + C==N + || | +*********** +""" +) + +entry( + index = 44, + label = "C=*NR", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.64, 3.53, 4.09, 4.44, 4.81, 4.96, 5.04], 'cal/(mol*K)'), + H298=(-40.56, 'kcal/mol'), + S298=(-30.68, 'cal/(mol*K)'), + ), + 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. + + NR + || + C + || +*********** +""" +) + +entry( + index = 45, + label = "C#*NR2", + group = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 R u0 p0 c0 {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([3.38, 4.13, 4.45, 4.59, 4.65, 4.62, 4.6], 'cal/(mol*K)'), + H298=(-94.24, 'kcal/mol'), + S298=(-49.82, 'cal/(mol*K)'), + ), + 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. + + NR2 + | + C + ||| +*********** +""" +) + +entry( + index = 46, + label = "C=*O", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.21, 2.9, 3.29, 3.53, 3.74, 3.8, 3.78], 'cal/(mol*K)'), + H298=(-34.7, 'kcal/mol'), + S298=(-38.09, 'cal/(mol*K)'), + ), + 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. + + O + || + C + || +*********** +""" +) + +entry( + index = 47, + label = "C#*OR", + group = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.23, 3.29, 3.83, 4.12, 4.34, 4.41, 4.5], 'cal/(mol*K)'), + H298=(-99.0, 'kcal/mol'), + S298=(-43.75, 'cal/(mol*K)'), + ), + 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. + + OR + | + C + ||| +*********** +""" +) + +entry( + index = 48, + label = "C-*R2C=*R", + 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 C u0 p0 c0 {2,D} {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=([-1.55, 0.65, 2.05, 2.94, 3.91, 4.38, 4.78], 'cal/(mol*K)'), + H298=(-65.6, 'kcal/mol'), + S298=(-53.04, 'cal/(mol*K)'), + ), + 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. + + R2C--CR + | || +*********** +""" +) + +entry( + index = 49, + label = "C-*R2CR3", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {3,S} +8 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.67, -0.64, 0.12, 0.68, 1.38, 1.78, 2.19], 'cal/(mol*K)'), + H298=(-41.42, 'kcal/mol'), + S298=(-38.35, 'cal/(mol*K)'), + ), + 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. + + R + | + R-C-CR3 + | +*********** +""" +) + +entry( + index = 50, + label = "(CR2NR)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 N u0 p1 c0 {2,D} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.62, 1.68, 2.22, 2.47, 2.62, 2.62, 2.54], 'cal/(mol*K)'), + H298=(-5.98, 'kcal/mol'), + S298=(-33.14, 'cal/(mol*K)'), + ), + 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. + + R2C=NR + : +*********** +""" +) + +entry( + index = 51, + label = "C-*R2NR2", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.06, -0.27, 0.37, 0.85, 1.47, 1.83, 2.21], 'cal/(mol*K)'), + H298=(-46.51, 'kcal/mol'), + S298=(-35.43, 'cal/(mol*K)'), + ), + 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. + + R + | + R-C-NR2 + | +*********** +""" +) + +entry( + index = 52, + label = "(CR2O)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 O u0 p2 c0 {2,D} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.12, 1.56, 2.29, 2.63, 2.79, 2.75, 2.6], 'cal/(mol*K)'), + H298=(-5.18, 'kcal/mol'), + S298=(-34.64, 'cal/(mol*K)'), + ), + 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. + + R2C=O + : +*********** +""" +) + +entry( + index = 53, + label = "C-*R2OR", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.37, -0.44, 0.27, 0.8, 1.48, 1.87, 2.27], 'cal/(mol*K)'), + H298=(-44.42, 'kcal/mol'), + S298=(-35.7, 'cal/(mol*K)'), + ), + 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. + + R + | + R-C-OR + | +*********** +""" +) + +entry( + index = 54, + label = "(CR3NR2)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {7,S} {8,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +8 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.09, 0.79, 1.24, 1.54, 1.88, 2.06, 2.26], 'cal/(mol*K)'), + H298=(-20.93, 'kcal/mol'), + S298=(-33.73, 'cal/(mol*K)'), + ), + 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. + + R3C-NR2 + : +*********** +""" +) + +entry( + index = 55, + label = "(CR3OR)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 O u0 p2 c0 {2,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.69, 2.05, 2.23, 2.33, 2.4, 2.43, 2.45], 'cal/(mol*K)'), + H298=(-7.47, 'kcal/mol'), + S298=(-28.83, 'cal/(mol*K)'), + ), + 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. + + R3C-OR + : +*********** +""" +) + +entry( + index = 56, + label = "C-*RC=*", + 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,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.85, 2.25, 3.11, 3.66, 4.25, 4.53, 4.78], 'cal/(mol*K)'), + H298=(-95.45, 'kcal/mol'), + S298=(-42.29, 'cal/(mol*K)'), + ), + 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. + + RC--C + | || +*********** +""" +) + +entry( + index = 57, + label = "C-*RCR2", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 R u0 p0 c0 {2,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=([0.22, 1.96, 3.02, 3.67, 4.35, 4.65, 4.89], 'cal/(mol*K)'), + H298=(-65.44, 'kcal/mol'), + S298=(-48.91, 'cal/(mol*K)'), + ), + 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. + + CR2 + || + C-R + | +*********** +""" +) + +entry( + index = 58, + label = "C=*RCR3", + group = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.11, 2.09, 2.75, 3.2, 3.72, 4.0, 4.37], 'cal/(mol*K)'), + H298=(-83.24, 'kcal/mol'), + S298=(-44.11, 'cal/(mol*K)'), + ), + 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. + + CR3 + | + C-R + || +*********** +""" +) + +entry( + index = 59, + label = "(CRN)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,T} {4,S} +3 N u0 p1 c0 {2,T} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.03, 0.84, 1.41, 1.79, 2.22, 2.4, 2.53], 'cal/(mol*K)'), + H298=(-0.94, 'kcal/mol'), + S298=(-22.92, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HCN vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RC#N + : +*********** +""" +) + +entry( + index = 60, + label = "C=*RN=*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.72, 2.17, 3.13, 3.78, 4.5, 4.82, 5.03], 'cal/(mol*K)'), + H298=(-15.96, 'kcal/mol'), + S298=(-35.76, 'cal/(mol*K)'), + ), + 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. + + R + | + C--N + || || +*********** +""" +) + +entry( + index = 61, + label = "C-*RNR", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 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=([-0.28, 0.62, 1.17, 1.52, 1.89, 2.07, 2.25], 'cal/(mol*K)'), + H298=(-51.9, 'kcal/mol'), + S298=(-33.8, 'cal/(mol*K)'), + ), + 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. + + NR + || + C-R + | +*********** +""" +) + +entry( + index = 62, + label = "C=*RN-*R", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.09, 2.47, 3.27, 3.76, 4.25, 4.47, 4.67], 'cal/(mol*K)'), + H298=(-58.44, 'kcal/mol'), + S298=(-46.17, 'cal/(mol*K)'), + ), + 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. + + RC--NR + || | +*********** +""" +) + +entry( + index = 63, + label = "C=*RNR2", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 R u0 p0 c0 {2,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=([0.47, 1.4, 1.85, 2.07, 2.21, 2.24, 2.27], 'cal/(mol*K)'), + H298=(-62.35, 'kcal/mol'), + S298=(-33.34, 'cal/(mol*K)'), + ), + 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. + + NR2 + | + C-R + || +*********** +""" +) + +entry( + index = 64, + label = "C-*RO", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.71, 0.27, 0.89, 1.28, 1.69, 1.9, 2.14], 'cal/(mol*K)'), + H298=(-51.82, 'kcal/mol'), + S298=(-33.46, 'cal/(mol*K)'), + ), + 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. + + R + | + C=O + | +*********** +""" +) + +entry( + index = 65, + label = "C=*RO-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 O u0 p2 c0 {2,S} {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.21, 2.72, 3.6, 4.09, 4.5, 4.63, 4.73], 'cal/(mol*K)'), + H298=(-44.71, 'kcal/mol'), + S298=(-45.92, 'cal/(mol*K)'), + ), + 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. + + R + | + C--O + || | +*********** +""" +) + +entry( + index = 66, + label = "C=*ROR", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 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=([-0.51, 0.59, 1.21, 1.58, 1.97, 2.17, 2.38], 'cal/(mol*K)'), + H298=(-69.06, 'kcal/mol'), + S298=(-33.81, 'cal/(mol*K)'), + ), + 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. + + OR + | + C-R + || +*********** +""" +) + +entry( + index = 67, + label = "C*", + group = +""" +1 X u0 {2,[S,D,T,Q]} +2 C u0 {1,[S,D,T,Q]} +""", + thermo=u'C-*R3', +) + +entry( + index = 68, + label = "N*", + group = +""" +1 X u0 {2,[S,D,T,Q]} +2 N u0 {1,[S,D,T,Q]} +""", + thermo=u'N-*R2', +) + +entry( + index = 69, + label = "O*", + group = +""" +1 X u0 {2,[S,D,T,Q]} +2 O u0 {1,[S,D,T,Q]} +""", + thermo=u'O-*R', +) + +entry( + index = 70, + label = "R*single_chemisorbed", + group = +""" +1 X u0 {2,[S,D,T,Q]} +2 R u0 {1,[S,D,T,Q]} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.09, 1.28, 2.17, 2.75, 3.43, 3.79, 4.16], 'cal/(mol*K)'), + H298=(-45.38, 'kcal/mol'), + S298=(-38.17, 'cal/(mol*K)'), + ), + shortDesc=u"""Average of C-*R3, N-*R2 and O-*R thermo. """ +) + +entry( + index = 71, + label = "C*C*", + group = +""" +1 X u0 +2 X u0 +3 C u0 +4 C u0 +""", + thermo=u'C-*R2C-*R2', +) + +entry( + index = 72, + label = "C*N*", + group = +""" +1 X u0 +2 X u0 +3 C u0 +4 N u0 +""", + thermo=u'C=*RN-*R', +) + +entry( + index = 73, + label = "C*O*", + group = +""" +1 X u0 +2 X u0 +3 C u0 +4 O u0 +""", + thermo=u'C=*RO-*R', +) + +entry( + index = 74, + label = "N*N*", + group = +""" +1 X u0 +2 X u0 +3 N u0 +4 N u0 +""", + thermo=u'N-*RN-*R', +) + +entry( + index = 75, + label = "R*bidentate", + group = +""" +1 X u0 +2 X u0 +3 R u0 +4 R u0 +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.69, 3.14, 3.95, 4.38, 4.73, 4.84, 4,88], 'cal/(mol*K)'), + H298=(-37.29, 'kcal/mol'), + S298=(-44.37, 'cal/(mol*K)'), + ), + shortDesc=u"""Average of C-*R2C-*R2, C=*RN-*R, C=*RO-* and N-*RN-*R thermo. """ +) + +entry( + index = 76, + label = "R*vdW", + group = +""" +1 X u0 +2 R u0 +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.51, 2.1, 2.45, 2.68, 2.94, 3.07, 3.2], 'cal/(mol*K)'), + H298=(-7.79, 'kcal/mol'), + S298=(-20.48, 'cal/(mol*K)'), + ), + shortDesc=u"""Average of (CR4)*, (NR3)* and (OR2)* thermo. """ +) + +entry( + index = 77, + label = "N*O*", + group = +""" +1 X u0 p0 c0 {2,S} {3,[S,D]} +2 X u0 p0 c0 {1,S} {4,[S,D]} +3 N u0 p1 c0 {1,[S,D]} {4,[S,D]} +4 O u0 p2 c0 {2,[S,D]} {3,[S,D]} +""", + thermo=u'N=*O-*', + longDesc=u"""Is there really any way to do N*O* besides N=*O-* ?""" +) + +entry( + index = 78, + label = "O*O*", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +""", + thermo=u'O-*O-*', + longDesc=u"""Is there really any way to do O*O* besides O-*O-* ?""" +) + +entry( + index = 79, + label = "N#*R", + group = +""" +1 X u0 {2,T} +2 N u0 {1,T} {3,[S,D]} +3 R u0 {2,[S,D]} +""", + thermo=u'N*' +) + +entry( + index = 80, + label = "(CR3)*", + group = +""" +1 X u0 +2 C u0 {3,D} {4,S} {5,S} +3 R u0 {2,D} +4 R u0 {2,S} +5 R u0 {2,S} +""", + thermo=u'(CR2NR)*', + longDesc=u"""Perhaps should be an average?""" +) + +entry( + index = 81, + label = "(CR2)*", + group = +""" +1 X u0 +2 C u0 {3,[S,D,T]} {4,[S,D,T]} +3 R u0 {2,[S,D,T]} +4 R u0 {2,[S,D,T]} +""", + thermo=u'(CRN)*' +) + +entry( + index = 82, + label = "(NR2CR3)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 Cs u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=u'(NR3)*', + longDesc=u"""Do we have data for this?""" +) + +entry( + index = 83, + label = "(NR2)*", + group = +""" +1 X u0 +2 N u0 {3,D} {4,S} +3 R u0 {2,D} +4 R u0 {2,S} +""", + thermo=u'(NRO)*', + longDesc=u"""Parent of (RN=O)* and (RN=NR)*. Should it be an average?""" +) + +tree( +""" +L1: R* + L2: R*bidentate + L3: C*C* + L4: C-*C-* + L4: C=*RC=*R + L4: C-*R2C-*R2 + L4: C-*R2C=*R + L4: C-*RC=* + L3: C*N* + L4: C=*N-* + L4: C=*RN=* + L4: C=*RN-*R + L3: C*O* + L4: C=*RO-* + L3: N*N* + L4: N-*N-* + L4: N-*RN-*R + L3: N*O* + L4: N=*O-* + L3: O*O* + L4: O-*O-* + L2: R*single_chemisorbed + L3: C* + L4: Cq* + L4: C#*R + L5: C#*CR3 + L5: C#*NR2 + L5: C#*OR + L4: C=*R2 + L5: C=*RCR3 + L5: C=*RNR2 + L5: C=*ROR + L5: C=*CR2 + L5: C=*NR + L4: C-*R3 + L5: C-*R2CR3 + L5: C-*R2NR2 + L5: C-*R2OR + L5: C-*RCR2 + L5: C-*RNR + L5: C-*RO + L3: N* + L4: N#*R + L4: N=*R + L5: N=*CR3 + L5: N=*NR2 + L5: N=*OR + L4: N-*R2 + L5: N-*RCR3 + L5: N-*RNR2 + L5: N-*ROR + L5: N-*CR2 + L5: N-*NR + L3: O* + L4: O=* + L4: O-*R + L5: O-*CR3 + L5: O-*NR2 + L5: O-*OR + L2: R*vdW + L3: (CR4)* + L4: (CR3CR3)* + L4: (CR3NR2)* + L4: (CR3OR)* + L3: (CR3)* + L4: (CR2NR)* + L4: (CR2O)* + L3: (CR2)* + L4: (CRN)* + L3: (NR3)* + L4: (NR2CR3)* + L4: (NR2NR2)* + L4: (NR2OR)* + L3: (NR2)* + L4: (NRO)* + L4: (NRNR)* + L3: (OR2)* + L4: (OROR)* + +""" +)