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Calculated Proton Affinity

15 11 04 06 09
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 1019
G4 1017
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1329 1200 1200 1168 1208 1211 1194 1218 1217 1222   1203 1206 1224 1208 1202  
density functional BLYP 1275 1105 1105 1059 1082 1084 1050 1080 1078 1088       1083 1064    
B3LYP     1102 1059   1086 1120 1085 1083 1091   1066 1067 1140 1145 1056 1060
B3LYPultrafine         1083                       1060
B3PW91 1277 1098 1098 1059 1081 1082 1059 1084 1082 1088       1087 1071    
mPW1PW91 1276 1174 1174 1136 1080 1082 1136 1085 1082 1166       1087 1149    
M06-2X     1147   990                        
PBEPBE 1197 1098 1098 1056 1074 1076 1046 1075 1072 1079     1053 1076 1058    
PBE1PBE         1003                        
HSEh1PBE   1000     927   982               991    
TPSSh         934   911     1085         920    
wB97X-D     1181   1164   1143   1166     1155   1143 1159   1151
B97D3   1113     1095   1068   1094   1072       1081   1143
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1414 1218 1218 1164 1161 1103 1150 1100 1110 1172   1091 1149 1121 1154 1074  
MP2=FULL 1414 1218 1218 1164 1087 1105 1152 1101 1110 1180       1121 1157    
MP3         1150                        
MP3=FULL         1005   1002                    
MP4   1140     1095       1119                
B2PLYP         945                   1075    
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1190   1140 1162 1179 1154 1102 1188 1177       1122      
QCISD(T)         1079                   1150    
Coupled Cluster CCD   1186   1136 1158 1175 1152 1173 1185 1174       1194      
CCSD         1159                        
CCSD(T)         1078                   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 aug-cc-pVDZ aug-cc-pVTZ

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         1160 1202 1153 1195 1162 1162
density functional B3LYP         1107 1066 1103 1060 1043 1044
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.