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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
ethenol CH2CHOH CH3CHOH+ acetaldehyde, protonated

Bonding changes

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
composite G2 2537
G3 2901
G3B3 777
G4 779
CBS-Q 2555

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 1033 824 824 820 852 858 844 847 850 863 843 853 850 844 847
density functional LSDA 993 808 808 797 813 815 792 795 796 816   805 793 787  
SVWN   808     813   792                
BLYP 1006 833 833 821 839 842 815 822 822 843   830 818    
B1B95 996 815 815 806 828 802 812 817 818     824 816    
B3LYP 1005 827 827 817 838 842 818 823 824 843 815 831 821 813 815
B3LYPultrafine         838   818           821   815
B3PW91 1005 826 826 819 839 843 824 828 829 845   835 828    
mPW1PW91 1005 825 825 818 839 843 824 828 829 845   835 828    
M06-2X     -1425   820                    
PBEPBE 1006 828 828 818 836 840 816 822 823 841   829 819    
PBEPBEultrafine         836                    
PBE1PBE         836                    
HSEh1PBE   823     836   820           824    
TPSSh         844   828     850     832    
wB97X-D     830   844   828   833   827 830 833   829
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 1045 818 818 800 820 833 660 812 821 826 810 825 808 800  
MP2=FULL 1045 818 818 800 819 834 810 812 821 828   826 810    
MP3         2009   697                
MP3=FULL         825   820                
MP4   824     827                    
B2PLYP         832               817    
B2PLYP=FULLultrafine         841                    
Configuration interaction CID   821 821 807 835     830              
CISD   824 824 810 836     831              
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   823 823 806 831 845 824 826 835 839   839 676    
QCISD(T)         826                    
Coupled Cluster CCD   815 815 797 826 840 820 821 830 835   834 672    
CCSD         829                    
CCSD(T)         826                    
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 826 860 819 848 813 813
density functional B3LYP 816 839 807 826 805 806
Moller Plesset perturbation MP2 798 822 787 809 784 784
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.