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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
formaldoxime CH2NOH H2CONH2+ protonated formamide

Bonding changes

Bond type H-C changed by -1
Bond type N-O lost 1
Bond type H-N gained 2
Bond type C-O gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 982
G3 983
G3B3 983
G4 983
CBS-Q 980

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 1144 1075 1075 1065 1063 1082 1068 1062 1076 1087 1068 1076 1079 1077 1065 1075 1076
density functional LSDA 1140 1053 1053 1030 1017 1030 1004 1010 1022 1035 1011 1025 1018   1003 1011  
SVWN   1053     1017 1030 1004 1010 1022 1035   1025 1018   1003 1011  
BLYP 1111 1036 1036 1017 1015 1030 1000 1009 1020 1036 1007 1023 1017        
B1B95 1123 1054 1054 1040 1034 1034 1029 1031 1044 1055 1034 1044 1042   1028    
B3LYP 1121 1049 1049 1032 1029 1044 1020 1024 1036 1050 1024 1038 1034 1031 1018 1027 1028
B3LYPultrafine         1029             1038 1034   1018 1027  
B3PW91 1126 1056 1056 1041 1035 1051 1031 1032 1045 1056 1036 1045 1044        
mPW1PW91 1127 1058 1058 1043 1037 1053 1033 1035 1048 1059 1038 1048 1047   1032 1041  
M06-2X 1124 1048 3514 1034 1024 1039 1020 1021 1032 1046 1023 1035 1031   1020 1025  
PBEPBE 1122 1042 1042 1025 1020 1035 1009 1016 1028 1040 1016 1029 1025   1008 1016  
PBEPBEultrafine         1020             1029 1025   1008 1016  
PBE1PBE 1130 1056 1056 1041 1035 1035 1030 1032 1045 1056 1035 1045 1044   1029 1037  
HSEh1PBE 1129 1056 1056 1040 1034 1050   1031 1044 1056 1034 1045 1043   1028 1037  
wB97X-D     1067   1042   1037   1051   1043 1042 1052     1046  
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 1142 1044 1044 1017 1024 1047 1022 1023 1043 1048 1027 1044 1036 1031 1016 1024 1025
MP2=FULL 1142 1045 1045 1017 1025 1049 1023 1024 1044 1053 1028 1045 1041 1034 1017 1029 1029
MP3         1026   1029                    
MP4   1038     1019       1037   1020 1039 1030   1010 1018  
MP4=FULL   1039     1020       1038     1041 1036   1011 1023  
Configuration interaction CID   1051 1051 1031 1040                        
CISD   1052 1052 1033 1040     1040                  
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   1039 1039 1017 1025 1048 1025 1024 1043 1051 1029 1045 1041   1019 1031  
QCISD(T)         1017           1021 1038 1032   1010 1020  
Coupled Cluster CCD   1035 1035 1014 1024 1047 1026 1023 1042 1051 1029 1043 1041   1020 1032  
CCSD         1025           1029 1044 1041   1019 1031  
CCSD=FULL         1026           1030 1045 1046   1021 1036  
CCSD(T)         1017           1021 1038 1032   1011 1020  
CCSD(T)=FULL         1019           1022 1039 1037   1012 1026  
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 1042 1049 1043 1050 1051 1051
density functional B3LYP 1009 1013 1005 1011 1020 1020
Moller Plesset perturbation MP2 991 1006 986 1002 999 998
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.