return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
aminoethene CH2CHNH2 C2H5NH+ Protonated Aziridine

Bonding changes

Bond type C-N changed by +1
Bond type H-C changed by +1
Bond type C=C lost 1
Bond type C-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
semi-empirical AM1 -776
PM3 -789
composite G1  
G2MP2  
G2 787
G3 784
G3B3 786
G4 789
CBS-Q 784

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 1089 847 847 827 864 868 850 855 855 866 849 853 851 844 847
density functional LSDA 1056 833 833 817 844 843 818 820 817 840   826 813 808  
SVWN   833     844   818                
BLYP 1039 843 843 824 844 845 816 822 821 842   825 814    
B1B95 1059 855 855 839 866 836 847 851 849 865   850 846   840
B3LYP 1051 845 845 827 851 853 828 832 831 850 821 834 825 818 818
B3LYPultrafine         851                   818
B3PW91 1058 853 853 838 864 865 845 848 846 863   849 842    
mPW1PW91 1062 855 855 840 867 868 847 851 849 865   851 845    
M06-2X     -1076   858                    
PBEPBE 1050 850 850 833 855 856 832 837 835 854   838 830    
PBE1PBE         865                    
HSEh1PBE   852     863   844           841    
TPSSh         875   855           853    
wB97X-D     860   871   851   852   845 837 849   844
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 1089 853 853 829 857 868 843 845 849 856 839 847 835 822  
MP2=FULL 1090 853 853 829 857 869 844 845 850 861   848 838 824  
MP3         862   696                
MP3=FULL         862   853                
MP4   859     857       852            
B2PLYP         852               828    
Configuration interaction CID   862 862 839 868     858              
CISD   862 862 838 867     857              
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   861 861 835 860 871 850 850       853      
Coupled Cluster CCD   861 861 837 863 874 853 853       856      
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 840 872 832 858 821 822
density functional B3LYP 838 857 824 840 821 821
Moller Plesset perturbation MP2 837 862 828 847 817 818
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.