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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 772
G3 772
G3B3 774
G4 773
CBS-Q 771

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 1046 857 857 841 835 845 836 832 838 844 835 833 836 827 833
density functional LSDA 1028 847 847 836 832 837 820 817 821 839 814 825 818 814 814
SVWN   847     832 837 820 817 821 839   825 818 814 814
BLYP 994 837 837 824 816 824 804 804 809 825 800 810 805    
B1B95 1017 859 859 849 843 843 837 836 840 852 834 837 838   834
B3LYP 1008 845 845 833 826 834 817 816 821 835 813 821 817 811 812
B3LYPultrafine         826             821 817 811 809
B3PW91 1014 857 857 847 842 849 836 833 838 849 832 836 836    
mPW1PW91 1019 860 860 850 844 852 839 836 841 852 835 838 839 832 835
M06-2X 1023 854 -1100 843 835 843 830 827 831 844 827 831 827 825 823
PBEPBE 1005 848 848 836 831 839 822 821 826 840 818 825 823 816 818
PBEPBEultrafine         831             825 823 816 818
PBE1PBE 1021 859 859 847 843 843 837 835 840 851 834 837 837 831 834
HSEh1PBE 1019 857 857 846 841 849 654 833 838 849 832 836 835 829 831
TPSSh   861 861 851 846 854 838 838       841 838 835 836
wB97X-D     866   846   838   839   835 824 838   834
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 1020 838 838 818 827 842 826 822 830 836 824 825 820 807 815
MP2=FULL 1020 839 839 819 824 843 827 823 831 841 825 825 824 809 820
MP3         833   836                
MP3=FULL         831   832                
MP4   842     823       828   823 823 820 806 813
MP4=FULL   842     823       830     823 824 807 818
B2PLYP         822                    
Configuration interaction CID   854 854 836 838     836              
CISD   854 854 835 837     834              
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   847 847 827 828 844 830 825 834 839 829 828 828 813  
QCISD(T)         824           824 824 822 807  
Coupled Cluster CCD   847 847 828 832 848 834 829 838 842 833 831 831 816  
CCSD         829           830 829 829 814  
CCSD=FULL                           815  
CCSD(T)         824           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) 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 847 836 844 831 838 839
density functional B3LYP 841 828 833 818 833 833
Moller Plesset perturbation MP2 825 824 821 819 814 814
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.