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Calculated Proton Affinity

20 10 26 10 44
Name Species   Species Name
vinyl C2H3 C2H4+ Ethylene cation

Bonding changes

Bond type H-C changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
semi-empirical PM3  
composite G2 717
G3 714
G3B3 721
CBS-Q 709

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 914 774 774 790 808 812 803 801 804 815 805 802 803 806 806 803 806 806 806
ROHF 966 799 799 817 829 833 822 820 823 834 821 820 822 823 822 821 822 822  
density functional LSDA   740     751 754 737 731 733 751 729   739 732   731 730    
BLYP 910 776 776 788 790 792 773 769 771 790 765 766 773 769   765 766    
B1B95 900 764 764 778 783   770 752 769 782 767 768 770 770   768 769    
B3LYP 915 775 775 789 793 795 779 775 777 793 772 773 778 775 774 772 773 773  
B3LYPultrafine   775     793 795 779 775     772 773 778 775   772 773    
B3PW91 910 770 770 786 789 792 779 775 777 790 773 774 778 776   775 775    
mPW1PW91 910 772 769 785 791 794 781 777 777 790 774 774 781 778   775 774    
M06-2X 909 765 765 779 784 787 773 768 770 783   768 771 767   768 766    
PBEPBE 902 764 764 777 779 782 765 762 764 780 759 760 766 762   759 759    
PBEPBEultrafine   764     779 782 765 762     759 760 766 762   759 759    
PBE1PBE 909 766 766 781 784 784 774 770 773 786 769 770 774 771   770 770    
HSEh1PBE 909 766 766 781 785 788 774 771 773 786 769 770 774 771   770 770    
TPSSh 910 774 774 790 795 798 785 782 784 797 780 780 785 782 781 781 780 780  
wB97X-D 921 779 779 795 799 800 788 783 785 800 783 783 788 786 785 783 785 785  
B97D3 917 785 785 799 802 804 789 786 788 803 783 784 788 787 785 783 784 785  
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 959 777 777 793 794 808 690 778 787 795 773 785 790 780 776 779 775 774  
MP2=FULL 959 778 778 793 793 807 791 777 786 794 771 784 789 779 775 779 774 773  
ROMP2 927 754 754 767 770 784 769 755 764 771 751 763 766 758   756      
MP3         805   823       789 799 803 794          
MP3=FULL   786 786 802 804 819 805 790 801 807   799 803 794          
MP4   778     794       791   776 788 794 783   783 778    
MP4=FULL   778     794       790   774   794 783   783 776    
B2PLYP 922 767 767 781 784 791 775 768 772 785 764 769 773 768   766 766    
B2PLYP=FULL 922 767 767 781 784 791 775 768 772 785 764 769 773 769   766 766    
B2PLYP=FULLultrafine 922 767 767 781   791 775 768 772 785 764 769       766      
Configuration interaction CID   783 783 800 805     793     795                
CISD   770 770 785 796     784     787                
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   753 753 765 776 792 779 764 776 783 767 774 777 772   768      
QCISD(T)         769     756     756 766 769 762   759 757    
QCISD(T)=FULL         768   770       756   769 763 758 759 759    
QCISD(TQ)         768   770           768 762          
QCISD(TQ)=FULL             770       756   768     758      
Coupled Cluster CCD   781 781 797 802 817 804 789 800 808 790 798 802 795   793      
CCSD         777         784 768 775 778 773   769      
CCSD=FULL         776         784 767 775 778     769      
CCSD(T)         770 785   757 768 775 758 767 770 763 759 760 758    
CCSD(T)=FULL         769           757 766 770 763 759 760 759    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 798 817 786 804 783 783     805
density functional B3LYP 797 802 782 785 780 781     773
PBEPBE                 760
wB97X-D 809 814 793 795 789 789      
Moller Plesset perturbation MP2 806 806 789 787 784 783     777
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.