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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Aziridine C2H5N C2H5NH+ Protonated Aziridine

Bonding changes

Bond type H-N changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 663
G3 664
G3B3 679
G4 865
CBS-Q 860

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 1087 978 978 965 930 941 933 929 935 938   934 932 931 933 926 930
density functional BLYP 1050 954 954 943 912 920 901 904 908 918       907 902 892  
B1B95 1055 955 955 943 913 886 905 904 908 915       906 908    
B3LYP 1059 960 960 948 916 924 909 909 913 922   909 906 911 909 900 904
B3LYPultrafine         916                   909   904
B3PW91 1058 962 962 951 918 925 913 912 916 923       914 912 905  
mPW1PW91 1059 965 962 951 921 929 917 915 917 923       917 916 905  
M06-2X     953   904                        
PBEPBE 1050 951 951 940 908 916 900 901 905 913     897 903 900 891 894
PBEPBEultrafine         908                        
PBE1PBE         914                        
HSEh1PBE   959     913   909               909    
TPSSh         919   914               914    
wB97X-D     971   924   920   922     921   906 919   916
B97D3                     914            
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 1103 966 966 948 910 925 721 905 912 912   911 898 910 901 891  
MP2=FULL   966     910 925 910 905 913         910      
MP3         918   750                    
MP3=FULL         918   922                    
MP4         915                        
B2PLYP         914                   906    
B2PLYP=FULLultrafine         922                        
Configuration interaction CID         923                        
CISD   977     923                        
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   974     919 934 921 915 924         921      
QCISD(T)         916                        
Coupled Cluster CCD         919                 921      
CCSD         919                        
CCSD(T)         916 931                      
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         960 926 958 928 957 957
density functional B3LYP         943 912 939 910 942 942
Moller Plesset perturbation MP2         938 901 935 901 936 936
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.