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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
formate anion HCO2- H2COO dioxymethyl

Bonding changes

Bond type H-C 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 922
G3 921
G3B3 923
G4 922
CBS-Q 914

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 1549 1082 1082 1019 960 965 922 949 954 970   936 935 968 945 923 928
density functional LSDA 1578 1058 1058 995 1008 1012 935 967 973 1017       1008 964 936  
BLYP 1614 1126 1126 1059 1057 1062 976 1022 1027 1064       1057 1009    
B3LYP 1584 1088 1088 1024 1019 1024 952 989 995 1028   960 966 1021 981 952 953
B3LYPultrafine         1019                       953
B3PW91 1573 1073 1073 1013 1013 1017 955 984 991 1023       1015 982    
mPW1PW91 1567 1065 1065 1007 1005 1010 948 978 984 1017       1007 977    
M06-2X     1041   981                        
PBEPBE 1599 1102 1102 1040 1044 1049 971 1011 1017 1054     989 1044 1004    
PBE1PBE         1003                        
HSEh1PBE   1011     949   891               921    
TPSSh         1039   978     1048         1007    
wB97X-D     1061   1000   942   979     951   940 972   949
B97D3   1110     1051   983   1027   981       1015   985
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   1045 1045 969 957 976 907 941 958 970   925 922 975 938 898  
MP2=FULL   1045 1045 969 956 975 907 940 957 967       974 939    
MP3         969   974                    
MP3=FULL         967   931                    
MP4   1082     996       999           976    
B2PLYP         1002                   971    
Configuration interaction CID   1077 1077 1003 960     946                  
CISD   1082 1082 1010 966     950                  
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   1128 1128 1049 1010 1029 966 992 1009 1014              
QCISD(T)         1011                        
Coupled Cluster CCD   1086 1086 1008 972 991 932 958 974 981              
CCSD(T)=FULL         1010                        
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         1011 950 1007 944 1013 1012
density functional B3LYP         1015 995 1011 986 1017 1017
Moller Plesset perturbation MP2         958 929 953 927 958 957
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.