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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
ethanimine CH3CHNH C2H5NH+ Protonated Aziridine

Bonding changes

Bond type H-N changed by +1
Bond type C=N lost 1
Bond type C-N gained 2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 769
G3 769
G3B3 771
G4 773
CBS-Q 768

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 1046 857 857 837 832 843 831 828 835 841   831 830 830 832 824 829
density functional LSDA 1028 847 847 834 831 836 817 814 818 838   814   824 816 811 814
BLYP 994 837 837 822 816 823 801 801 807 825   800   809 802    
B1B95 1017 855 855 841 837 814 830 827 832 847   834   832 831   832
B3LYP 1008 845 845 831 825 833 814 813 818 833   810 811 819 814 808 809
B3LYPultrafine         825                 821 817 811 809
B3PW91 1014 857 857 845 840 848 833 829 835 848   832   835 833    
mPW1PW91 1019 860 860 847 843 850 836 832 838 851   835   837 836 832 835
M06-2X 1023 854 854 843 834 843 830 827 831 844   827   831 827 825 823
PBEPBE 1005 848 848 835 831 838 819 819 824 839   818 818 824 821 816 818
PBEPBEultrafine         831                 825 823 816 818
PBE1PBE 1021 859 859 847 841 843 837 835 840 851   834   837 837 831 834
HSEh1PBE 1019 857 857 846 839 849 832 833 838 849   832   836 833 829 831
TPSSh   861 861 851 846 854 838 838           841 838 835 836
wB97X-D     866   846   838   839     835   824 838   834
B97D3                     823            
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 1020 838 838 815 824 839 822 817 826 834   819 817 822 820 804 812
MP2=FULL 1020 838 838 815 824 840 823 818 827 839   825   823 824 805 820
MP3         831   836                    
MP3=FULL         831   832                    
MP4   842     821       825     823   823 818 806 813
MP4=FULL   842     823       830         823 824 807 818
B2PLYP         822                        
Configuration interaction CID   853 853 833 836     832                  
CISD   853 853 832 834     830                  
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   846 846 823 826 842 826 821 834 839   829   826 828 813  
QCISD(T)         824             824   824 822 807  
Coupled Cluster CCD   846 846 825 830 845 830 825 838 842   833   829 831 816  
CCSD         829             830   829 829 814  
CCSD=FULL                               815  
CCSD(T)         822             825   824 822 808  
CCSD(T)=FULL         825             826   825 827 809  
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         842 832 840 827 836 837
density functional B3LYP         839 826 829 815 833 833
Moller Plesset perturbation MP2         821 821 815 814 813 813
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.