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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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1087 978 978 965 930 941 933 929 935 938 934 931 933 926 930
density functional LSDA 1059 942 942 928 894 900 884 883 887 897   888 882 874  
SVWN   942     894   884                
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 960 960 948 916 924 909 909 913 922 909 911 909 900 904
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     -1030   904                    
PBEPBE 1050 951 951 940 908 916 900 901 905 913   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
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1103 966 966 948 910 925 721 905 912 912 911 910 901 891  
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) TZVP 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-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
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.