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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
formate anion HCO2- CH2O2 Dioxirane

Bonding changes

Bond type H-C changed by +1
Bond type C-O changed by +1
Bond type C=O lost 1
Bond type O-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1017
G3 1018
G3B3  
G3MP2  
G4 1023
CBS-Q 1018

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 cc-pV(T+d)Z
hartree fock HF 1810 1141 1141 1037 1075 1080 1025 1059 1065 1090 1041 1079 1059 1028 1039 1059
density functional LSDA 1723 1138 1138 1050 1093 1096 1012 1046 1052 1102   1087 1045 1012   1045
SVWN   1138     1093   1012       1015          
BLYP 1748 1198 1198 1110 1133 1137 1041 1089 1095 1139   1126 1079     1079
B3LYP 1755 1180 1180 1089 1117 1121 1037 1079 1085 1125 1047 1113 1072 1037 1041 1072
B3LYPultrafine         1117                   1041  
B3PW91 1749 1172 1172 1085 1119 1122 1050 1085 1091 1129   1117 1084     1084
mPW1PW91 1753 1170 1170 1082 1117 1121 1049 1085 1091 1129   1116 1085     1085
M06-2X     1110   1110                      
PBEPBE 1740 1185 1185 1098 1130 1134 1047 1091 1096 1139   1124 1086     1086
PBE1PBE         1116                      
HSEh1PBE   1273     1222   1151           1186      
TPSSh         1147   1076     1157     1112      
wB97X-D     1166   1114   1045   1087   1057 1045 1082   1055  
B97D3   1185     1131       1101           1061  
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 1813 1190 1190 1086 1096 1116   1073 1092 1108 1055 1108 1074 1026    
MP2=FULL 1813 1190 1190 1086 1096 1116 1035 1072 1092 1105   1108 1076     1076
MP3                                
MP3=FULL         1113   1063                  
MP4   1206     1112                      
B2PLYP         1109               1072      
Configuration interaction CID   1197 1197 1087 1101     1084                
CISD   1197 1197 1088 1102     1083                
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1214 1214 1106 1111 1131 1055 1091 1111 1122            
QCISD(T)         1118                      
Coupled Cluster CCD   1217 1217 1104 1113 1133 1060 1095 1115 1123            
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 cc-pV(T+d)Z

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 1034 1062 1035 1052 1033 1033
density functional B3LYP 1080 1097 1075 1083 1077 1077
Moller Plesset perturbation MP2 1068 1073 1064 1063 1065 1065
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.