diff --git a/input/thermo/groups/adsorptionPt111.py b/input/thermo/groups/adsorptionPt111.py index b43cbf25d0..078e10881f 100755 --- a/input/thermo/groups/adsorptionPt111.py +++ b/input/thermo/groups/adsorptionPt111.py @@ -1768,38 +1768,41 @@ facet = "111", ) -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=([0.18, 1.6, 2.46, 2.99, 3.55, 3.79, 3.99], 'cal/(mol*K)'), - H298=(-75.37, '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. - DFT binding energy: -2.790 eV. - Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -1.09643 eV, gamma_C(X) = 0.250. - CR2 - || - C-R - | -*********** -""", - metal = "Pt", - facet = "111", -) +###Vinyl only converged as bidentate on Pt111, so this input is not consistent with the underlying geometry. I am commenting it out for that reason, +### and since we already have bidentate vinyl in this library (index 48). -- KB +#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=([0.18, 1.6, 2.46, 2.99, 3.55, 3.79, 3.99], 'cal/(mol*K)'), +# H298=(-75.37, '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. +# DFT binding energy: -2.790 eV. +# Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -1.09643 eV, gamma_C(X) = 0.250. +# +# CR2 +# || +# C-R +# | +#*********** +#""", +# metal = "Pt", +# facet = "111", +#) entry( index = 58, @@ -2607,7 +2610,6 @@ L5: C-*R2CR3 L5: C-*R2NR2 L5: C-*R2OR - L5: C-*RCR2 L5: C-*RNR L5: C-*RO L3: N*