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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Guanidine CH5N3 CH6N3+ guanidinium

Bonding changes

Bond type C-N changed by +1
Bond type H-N changed by +1
Bond type C=N lost 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 952
G3 956
G3B3  
G4  
CBS-Q 953

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 1215 1075 1075 1054 1023 1037 1018 1021 1029 1038   1021 1024 1030 1028 1012 1020
density functional LSDA   1054     996 1004 974 985 991 1006       1000 985 969 974
BLYP 1178 1058 1058 1037   1014 981 995 1001 1016   987   1008 995    
B1B95 1192 1063 1063 1044 1010 1010 996 1004 1011 1022   1001   814 1008 992 999
B3LYP 1190 1063 1063 1042 1010 1020 992 1002 1009 1022   997 1000 1015 1005 987 994
B3LYPultrafine         1010                        
B3PW91 1194 868 868 1046 1014 1024 1000 1007 1014 1026   1005   1019 1011    
mPW1PW91 1195 1066 1066 1046 1014 1024 1000 1008 1015 1026   1006   1019 1012 996 1003
M06-2X 1192 1051 1051 1033 996 804 984 989 794 1009   986   800 788 979 981
PBEPBE 1186 1057 1057 1037 1004 1014 985 997 1003 1015   991 992 1008 998 980 986
HSEh1PBE 1196 1064 1064 1043 1010 1021   1005 1011 1023   1002   1016 1008 992 999
TPSSh                   1023              
wB97X-D     1076   1019   1004   1018     1010   1004 1016   1008
B97D3   1068     1017   1000   1017   1001       1013   1003
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   1054 1054 1024 993 1011 982 989 998 1005   986 984 1003 989 967 774
MP2=FULL   1055 1055 1025 994 1013 983 990 1000 1009   987   1004 995 968 979
MP3         1003                        
MP3=FULL                                  
MP4   1056     994       1000                
Configuration interaction CID   1070 1070 1043 1013     1010                  
CISD   1070 1070 1043 1012     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
Quadratic configuration interaction QCISD   1063 1063 1035 1001 1020 993 997 1008 1015   997   1012 1002 980 787
QCISD(T)         996             991   1007   774  
Coupled Cluster CCD   1062 1062 1035 1002 1021 995 998 1010 1016   999   1013 1004 982 992
CCSD         1001                 1012 1003    
CCSD(T)         996             991   1007   775  
CCSD(T)=FULL         997             992   1008      
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         1046 1009 1043 1008 1048 1048
density functional B3LYP         1027 992 1024 991 1033 1033
Moller Plesset perturbation MP2         1009 973 1003 970 1012 1011
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.