National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Oxirene C2H2O CH3CO+ acetyl cation

Bonding changes

Bond type H-C changed by +1
Bond type C-O lost 2
Bond type C=C lost 1
Bond type C-C gained 1
Bond type C#O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 1097
G3 1099
G3B3 1094
G4 1092
CBS-Q 1093

Proton Affinities in kJ/mol
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1329 1200 1200 1168 1208 1211 1194 1218 1217 1222 1203 1224 1208 1202  
density functional SVWN   980     967   939       1097        
BLYP 1275 1175 1175 1129 1152 1154 1120 1149 1148 1159   1153 1135    
B3LYP     1177 1134   1160 1120 1158 1157 1166 1141 1140 1145 1130 1136
B3LYPultrafine         1158                   1136
B3PW91 1277 1174 1174 1135 1156 1158 1135 1158 1157 1164   1161 1147    
mPW1PW91 1276 1174 1174 1136 1156 1159 1136 1160 1159 1166   1163 1149    
M06-2X     1136   990                    
PBEPBE 1274 1169 1169 1127 1145 1147 1117 1144 1143 1150   1147 1129    
PBE1PBE         1003                    
HSEh1PBE   1000     1003   982           991    
TPSSh         1008   986     1160     995    
wB97X-D     1181   1164   1143   1166   1155 1143 1159   1151
B97D3   1184     1166       1165           1143
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1414 1218 1218 1164 1162 1179 1150 1174 1185 1172 1165 1194 1154 1147  
MP2=FULL 1414 1218 1218 1164 1162 1180 1152 1174 1185 1180   1195 1157    
MP3         1150                    
MP3=FULL         1005   1002                
MP4   1212     1167       1191            
B2PLYP         1019               1150    
Configuration interaction CID   1195     1172                    
CISD   1197     1173                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1190   1140 1162 1179 1154 1176 1188 1177   1196      
QCISD(T)         1152               1150    
Coupled Cluster CCD   1186   1136 1158 1175 1152 1173 1185 1174   1194      
CCSD         1159                    
CCSD(T)         1151               1150    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1160 1202 1153 1195 1162 1162
density functional B3LYP 1107 1140 1103 1134 1118 1119
Moller Plesset perturbation MP2 1147 1153 1140 1143 1152 1152
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.