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Calculated Proton Affinity

20 10 26 10 44
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 1329 1200 1200 1168 1208 1211 1194 1218 1217 1222   1203 1224 1208 1207 1202 1202 1204 1201
density functional BLYP 1275 1105 1105 1059 1082 1084 1050 1080 1078 1088     1083 1064          
B1B95 1268 1177 1177 1140 1157 1170 1136 1162 1160 1165     1087 1149   1137 1140    
B3LYP 1276 1102 1102 1059   1086 1120 1085 1083 1091   1066 1140 1071 1066 1056 1060 1062  
B3LYPultrafine         1083                       1060    
B3PW91 1277 1174 1174 1059 1081 1082 1059 1085 1082 1088     1087 1071          
mPW1PW91 1276 1174 1174 1136 1080 1159 1136 1085 1082 1166     1087 1149          
M06-2X     1146   990                            
PBEPBE 1197 1098 1098 1056 1074 1076 1046 1075 1072 1079     1077 1058          
PBE1PBE         1003                            
HSEh1PBE   1000     927   982             991          
TPSSh         1008   911     1085       920          
wB97X-D     1181   1164   1144   1166     1155 1074 1159     1151    
B97D3   1113     1095   1069   1094   1073 1078   1081     1070    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1414 1218 1218 1164 1087 1103 1151 1100 1110 1172   1091 1121 1154 1144 1074   1136  
MP2=FULL 1414 1218 1218 1164 1087 1181 1152 1101 1110 1180     1121 1157     1144 1138  
MP3         1150                            
MP3=FULL         1005   1002                        
MP4   1140     1095       1119                    
B2PLYP         945                 1075          
Configuration interaction CID   1195 1195 1149 1172     1187                      
CISD   1197 1197 1151 1173     1189                      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1190 1190 1140 1162 1179 1154 1176 1188 1177     1122            
QCISD(T)         1079               1116 1075   1071      
Coupled Cluster CCD   1186 1186 1136 1158 1175 1152 1173 1185 1174     1194     1155      
CCSD         1159                            
CCSD(T)         1151               1115 1150   1143      
CCSD(T)=FULL         1153                            
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1160 1202 1153 1195 1162 1162     1206
density functional B3LYP 1107 1066 1103 1060 1043 1044     1067
PBEPBE                 1053
Moller Plesset perturbation MP2 1147 1153 1140 1143 1152 1152     1150
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.