National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

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 G2 717
G3 714
G4 726
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 914 774 774 790 808 812 803 801 804 815 802 803 806 803 806
density functional SVWN   722     738   722       713        
BLYP 910 776 776 788 787 792 773 769 771 790   773 769    
B1B95 900 766 766 822 784 785 771 754 771 783   771 772 768  
B3LYP 915 775 775 789 793 795 779 775 777   772 778 775 772 773
B3LYPultrafine         793                   772
B3PW91 910 770 770 786 789 792 779 775 777 790   778 776    
mPW1PW91 910 772 769 785 791 794 781 777 777 790   781 778    
M06-2X     787   787                    
PBEPBE 902 764     779 782 765 762 764 780   766 762    
PBE1PBE         785                    
HSEh1PBE   639     659   649           646    
TPSSh         797   785     797     782    
wB97X-D     779   798       785       786   785
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 959 777 777 793 795 808   779 787 795 787 790 780 779 775
MP2=FULL 959 778     793 807 791 777 786     789      
MP3         805   819                
MP3=FULL         804   805                
MP4         794               785    
B2PLYP         786               769    
Configuration interaction CID         805     793              
CISD         796                    
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   753     776 792 779 764       777 772    
QCISD(T)         769                    
Coupled Cluster CCD         802     789              
CCSD(T)         770             770 763 760 758
CCSD(T)=FULL         769               763 760  
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 798 817 786 804 783 783
density functional B3LYP 797 802 782 785 780 781
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.