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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Hydrazine N2H4 N2H5+ protonated hydrazine

Bonding changes

Bond type H-N changed by +1
Bond type N=N lost 1
Bond type N-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 771
G3 771
G3B3 791
G4 938
CBS-Q 926

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 1039 906 906 874 875 885 872 877 883 887 876 886 881 878 872 875 876
density functional LSDA 1158 1013 1009 954 923 989 943 947 969 958   974 965   951    
SVWN   1006     952   922                    
BLYP 1151 1059 1029 973 968 1008 995 998 986 1008   994 956   954    
B1B95 1139 1019 1006 977 963 951 968 979 949 962   950 964   937 933  
B3LYP 1133 1039 1015 1009 1028 1010 984 989 1000 982 971 976 998 988 959 987 964
B3LYPultrafine         997   967           968     984  
B3PW91 1180 1016 1053 1000 1019 1007 997 991 1006 977   1021 985   984 1016  
mPW1PW91 1131 1025 1056 991 994 985 985 987 995 1019   972 975   990    
M06-2X     -667   944         940     966     951  
PBEPBE 1142 1029 1033 979 954 987 967 978 974 993   977 976   930 953  
PBEPBEultrafine         999                        
PBE1PBE         978                        
HSEh1PBE   985     978   934           979        
TPSSh         970   976     1015     1004        
wB97X-D     1020   977   925   972   963 977 973     941  
B97D3   930     888   733   887             871  
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 1212 1061 1072 1023 1014 1027 852 1014 1018 1012 998 1022 1005   989 995  
MP2=FULL   924     873 887 862 999 1019 1028   885 868     988  
MP3         981   867                    
MP3=FULL         977   957                    
MP4         1007               1008        
B2PLYP         962         979     976     959  
B2PLYP=FULLultrafine         973                        
Configuration interaction CID         1025     1013                  
CISD   878     1001                        
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   1066     1018 1038 1011 1017 1014 1001   1041 993     974  
QCISD(T)         996     974                  
Coupled Cluster CCD         992     1004       994          
CCSD         1008         990     973     966  
CCSD=FULL         985         1015     974        
CCSD(T)         990 1021   998                  
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 871 871 870 872 866 866
density functional B3LYP 970 989 1017 986 978 987
Moller Plesset perturbation MP2 1004 993 1007 992 1007 1008
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.