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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
diazomethane CH2NN HNCNH2+ diiminomethane, protonated

Bonding changes

Bond type C=N changed by +1
Bond type H-C lost 2
Bond type N=N lost 1
Bond type H-N gained 3
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 894
G3 899
G3B3 816
G4 897
CBS-Q 891

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 1111 1063 1063 1020 972 997 986 975 993 996   988 986 982 987 979  
density functional BLYP 999 975 975 937 901 920 904 904 919 926         915    
B1B95 1016 992 992 952 910 901 918 913 930 936       918 925 916 934
B3LYP     998 959 918 939 925 922 938 944   931 932 927 934 923 930
B3LYPultrafine         918   925               934   930
B3PW91 1023 1003 1003 964 922 942 931 925 942 947       930 938    
mPW1PW91 1029 1007 1007 967 925 946 934 928 946 951       933 941    
M06-2X     1011                            
PBEPBE 1002 976 976 938 899 919 905 903 919 925     913 908 915    
PBEPBEultrafine         899                        
PBE1PBE         921                        
HSEh1PBE   919     836   846               853    
TPSSh         908   916     931         923    
wB97X-D     1018   934   943   955     950   952 950   948
B97D3                     927            
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 1074 1010 1010 968 920 947 847 836 943 944   854 933 930 933 921 927
MP2=FULL 1074 1010 1010 968 840 949 932 921 945 952       931 939    
MP3         2145   889                    
MP3=FULL         943   954                    
MP4   1007     916       936                
B2PLYP         917                   931    
B2PLYP=FULLultrafine         942                        
Configuration interaction CID   1036     951                        
CISD   1032     948                        
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   1017   974 932 958 944 930 953 956       941 948    
QCISD(T)         920                        
Coupled Cluster CCD   1028   988 942 965 951 938 961 963       947 956    
CCSD         934                        
CCSD(T)         920                 931 936 922 930
CCSD(T)=FULL         922                 932 858    
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         1022 977 1019 970 1022 1022
density functional B3LYP         955 920 952 916 955 955
Moller Plesset perturbation MP2         965 922 960 910 964 963
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.