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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Carbon monoxide CO HCO+ Formyl cation

Bonding changes

Bond type C#O lost 1
Bond type H-C gained 1
Bond type C=O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1137
G3 1129
G3B3 1132
G3MP2  
G4 1137
CBS-Q 1132

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1109 1021 1021 989 1062 1068 1058 1066 1075 1081   1070 1073 1073 1075 1074 1060 1070 1072
density functional LSDA 1260 1141 1141 1117 1144 1148 1127 1139 1147 1156       1146 1144 575 1128 1139 574
BLYP 1243 1144 1144 1118 1148 1153 1129 1143 1151 1162       1147 1148        
B1B95 1242 1140 1140 1118 1153 1159 1142 1153 1160 1167       1157 1158 587 1142 1153 587
B3LYP 1240 1141 1141 1114 1149 1155 1135 1147 1155 1164   1147 1150 1151 1153 1151 1134 1147 1148
B3LYPultrafine         1149                         584  
B3PW91 1237 1130 1130 1109 1142 1147 1131 1140 1149 1155       1146 1147        
mPW1PW91 1233 1127 1127 1104 1138 1144 1127 1137 1146 1152       1143 1143        
M06-2X     1129   1147                            
PBEPBE 1247 1136 1136 1114 1141 1146 1125 1137 1145 1154     1138 1142 1141 594     593
PBE1PBE         589                            
HSEh1PBE   1126     1137   1115               1141        
TPSSh         1141   1129     1154         1145        
wB97X-D     1141   1155   1144   1164     1157   1144 1164     1159  
B97D3   1137     1152   1139   1158   1153       1156     1150  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1433 1241 1241 1212 1214 1230 1211 1213 1231 1230   1225 1218 1226 1221   1200 1212  
MP2=FULL 1433 1242 1242 1213 1215 1231 1212 1214 1232 1233       1228 1228     1220  
MP3         1179                            
MP3=FULL         1180   1181                        
MP4   1232     1213       1232           1220        
B2PLYP         589                   590        
Configuration interaction CID   1171 1171 1138 1170     1171                      
CISD   1146 1146 1112 1157     1160                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1141 1141 1107 1153 1170 1154 1157 1175 1175       1170 1167        
QCISD(T)         1158                 1175 1171   1150 1162  
Coupled Cluster CCD   1189 1189 1157 1186 1202 1186 1187 1205 1205       1202 1196   1178 1188  
CCSD         1154                            
CCSD(T)                           1178 1174   1154 1166  
CCSD(T)=FULL         1162                            
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         964 1045 970 1054 975 976
density functional B3LYP         1065 1111 1073 1120 1091 1092
Moller Plesset perturbation MP2         1186 1196 1198 1204 1205 1207
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.