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Calculated Proton Affinity

15 11 04 06 09
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
composite G1  
G2MP2  
G2 717
G3 714
G3B3 721
G3MP2 713
G4  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 914 774 774 790 808 812 803 801 804 815 805 802 805 803 806 806 803 806 806
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 915 775 775 789 793 795 779 775 777 793 772 773 773 778 775 774 772 773 773
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 910 772 769 785 791 794 781 777 777 790 773 774   781 778   775 774  
M06-2X 909 764 765 779 784 787 773 768 770 783 765 768   771 767   768 766  
PBEPBE 902 764 764 777 779 782 765 762 764 780 759 760 760 766 762   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 921 779 779 795 798 800 788 783 785 800 782 783   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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 959 777 777 793 794 808 690 778 787 795 773 785 777 790 780 776 779 775 774
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     793       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 931 781 781 796 804 807 792 789 791 806 788 788   792 790   788 789  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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)         770 785 485 757 768 775 758 767   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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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         798 817 786 804 783 783
density functional B3LYP         797 802 782 785 780 781
wB97X-D         809 814 793 795 789 789
Moller Plesset perturbation MP2         806 806 789 787 783 783
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.