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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Cyclopropanecarbonitrile C4H5N C4H6N+ pyrrole, protonated

Bonding changes

Bond type H-C changed by -1
Bond type C-C changed by -3
Bond type C#N lost 1
Bond type C-N gained 2
Bond type C=C gained 2
Bond type H-N gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3 593
G3B3 613
G4 826
CBS-Q 816

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 1030 890 890 891 849 865 860 847 861 869   859 863 863 865 862 863
density functional LSDA 1068 912 912 911 886 898 884 869 881 903       894 885 886  
BLYP 1033 895 895 894 868 881 863 854 865 884       876 864 862  
B1B95 1025 886 886 885 863 838 859 848 860 876       866 872 868  
B3LYP 1038 897 897 898 870 883 869 858 870 887   864 869 878 871 870 868
B3LYPultrafine         870   869               871   868
B3PW91 1034 899 899 902 873 886 876 864 876 891       882 879 878  
mPW1PW91 1036 906 901 903 878 892 882 869 878 892       888 881 879  
M06-2X     888   848                        
PBEPBE 1034 896 896 895 869 883 868 859 871 887     870 878 873 869  
PBEPBEultrafine         870                        
PBE1PBE         871                        
HSEh1PBE   898     870   873               877    
TPSSh         869   872     887         876    
wB97X-D     903   876   878   877     874   881 880   878
B97D3                     881            
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 984 850 850 840 833 853 626 824 842 854   842 845 845 848    
MP2=FULL         833 853 842 824 842                
MP3         866   684                    
MP3=FULL         866   876                    
B2PLYP         854                   861    
B2PLYP=FULLultrafine         866                        
Configuration interaction CID         857                        
CISD         857                        
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   894     642 875 865   863                
Coupled Cluster CCD         859                        
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         891 848 894 851 894 894
density functional B3LYP         899 869 902 869 904 904
Moller Plesset perturbation MP2         832 823 836 831 835 834
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.