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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
diazirine CH2N2 HNCNH2+ diiminomethane, protonated

Bonding changes

Bond type H-C lost 2
Bond type C-N lost 2
Bond type N=N lost 1
Bond type C=N gained 2
Bond type H-N gained 3
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 943
G3 956
G3B3 953
G4 947
CBS-Q 950

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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 1052 1190 1190 1150 999 1024 1019 1008 1028 1030   1030 1014 1028 1010 1026 1026
density functional LSDA         954                        
BLYP 967 1094 1094 1063 965 985 973 980 997 999     981 996      
B1B95 970 1106 1106 1070 949 942 963 962 980 984     964 980 960 987  
B3LYP 984 1120 1120 1085 972 994 984 987 1005 1007   1004 988 1005 983 1002  
B3LYPultrafine         972                     1002  
B3PW91 979 1120 1120 1084 967 989 981 981 999 1000     982 1000      
mPW1PW91 981 1123 1123 1086 966 989 981 979 999 999     981 999      
M06-2X     1117                            
PBEPBE 964 1089 1089 1058 952 974 963 966 984 984     968 983      
PBEPBEultrafine         952                        
PBE1PBE         960                        
HSEh1PBE   1036     873   888             907      
TPSSh         950   963     979       980      
wB97X-D     1130   969   982   1001     1001 991 1001   998  
B97D3                     1000            
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 990 1103 1103 1068 952 978 966 956 980 986   980 968 979   974  
MP2=FULL 991 1103 1103 1068 956 981 969 958 983 995     970 988   983  
MP3         958   901                    
MP3=FULL         962   978                    
MP4   1105     949       974                
B2PLYP         965                 996   991  
Configuration interaction CID   1140 1140 1102 970     977                  
CISD   1141 1141 1103 971     977                  
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1123 1123 1087 959 984 974 962         973        
QCISD(T)         949                        
Coupled Cluster CCD   1121 1121 1085 958 981 972 961         970        
CCSD(T)         997               964 976 955 971  
CCSD(T)=FULL                               980  
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1119 981 1117 992 1142 1142     1029
density functional B3LYP 1053 956 1051 965 1076 1075     1005
PBEPBE                 982
Moller Plesset perturbation MP2 1026 928 1022 930 1055 1053     980
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.