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Calculated Proton Affinity

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Name Species   Species Name
nitrosomethane CH3NO H2CONH2+ protonated formamide

Bonding changes

Bond type H-C changed by -2
Bond type C-N lost 1
Bond type N=O lost 1
Bond type H-N gained 2
Bond type H-O gained 1
Bond type C-O gained 1
Bond type C=N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 1028
G3 1032
G3B3 1032
G4 1029
CBS-Q 1029

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1140 1160 1160 1122 1090 1121 1111 1089 1118 1123 1111 1113 1120 1119 1105 1117 1118
density functional LSDA 1144 1123 1123 1086 1061 1084 1063 1055 1081 1089 1072 1079 1080   1064 1074  
SVWN   1123     1061 1084 1063 1055 1081 1089   1079 1080   1064 1074  
BLYP 1102 1094 1094 1064 1047 1071 1049 1043 1068 1079 1058 1065 1068        
B1B95 1116 1122 1122 1091 1067 1067 1078 1065 1091 1098 1084 1086 1092   1077    
B3LYP 1114 1114 1114 1082 1062 1088 1070 1059 1085 1094 1077 1081 1086 1084 1070 1081 1082
B3LYPultrafine         1062             1081 1086   1070 1081  
B3PW91 1116 1122 1122 1090 1068 1094 1079 1066 1093 1100 1086 1087 1094        
mPW1PW91 1118 1126 1126 1093 1070 1097 1082 1068 1095 1102 1088 1089 1097   1080 1092  
M06-2X 1119 1123 3589 1091 1061 1087 1072 1058 1084 1093 1077 1083 1085   1074 1080  
PBEPBE 1111 1101 1101 1070 1051 1076 1056 1047 1074 1082 1065 1069 1074   1056 1067  
PBEPBEultrafine         1051             1069 1074   1056 1067  
PBE1PBE 1121 1123 1123 1090 1067 1067 1078 1065 1092 1099 1085 1087 1093   1077 1088  
HSEh1PBE 1120 1123 1123 1090 1066 1093   1064 1091 1098 1084 1086 1092   1076 1087  
wB97X-D     1131   1074   1085   1098   1091 1083 1099     1095  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1081 1087 1087 1057 1055 1086 1069 1049 1085 1089 1074 1081 1086 1084 1064 1076 1079
MP2=FULL 1081 1087 1087 1057 1056 1088 1071 1050 1086 1092 1075 1082 1091 1088 1065 1081 969
MP3         1066   1083                    
MP4   1084     1044       1071   1060 1069 1073   1051 1062  
MP4=FULL   1084     1045       1073     1070 1078   1052 1067  
Configuration interaction CID   1121 1121 1087 1074                        
CISD   1121 1121 1087 1073     1067                  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1102 1102 1070 1058 1089 1073 1050 1084 1091 1074 1081 1088   1064 1079  
QCISD(T)         1049           1066 1073 1079   1056 1069  
Coupled Cluster CCD   1102 1102 1071 1060 1091 1076 1053 1086 1093 1077 1082 1091   1068 1083  
CCSD         1059           1075 1081 1089   1065 1080  
CCSD=FULL         1060           1076 1082 1094   1066 1085  
CCSD(T)         1049           1066 1073 1079   1056 1069  
CCSD(T)=FULL         1051           1067 1074 971   1057 960  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 1102 1083 1100 1083 1110 1110
density functional B3LYP 1066 1058 1060 1052 1077 1077
Moller Plesset perturbation MP2 1035 1044 1032 1040 1047 1046
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.