National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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
G3MP2 713
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 914 774 774 790 808 812 803 801 804 815 802 803 806 806 803 806 806
ROHF 966 799 799 817 829 833 822 820 823 834   822 823        
density functional LSDA 881 722 722 737 738 739 722 715 716 735   722 714   715    
SVWN   722     738   722       713            
BLYP 912 771 771 784 787 789 769 766 767 786   769 764        
B1B95 901 763 763 779 784 784 770 753 769 782   768 769   768    
B3LYP 917 774 774 789 793 795 779 775 776 793 772 777 774   771 772 772
B3LYPultrafine         793                     772  
B3PW91 912 768 768 785 790 792 779 775 776 790   778 775        
mPW1PW91 912 771 768 785 792 794 781 778 777 791   780 778        
M06-2X     787   787                        
PBEPBE 902 757     775 777 759 757 758 774   759 755        
PBE1PBE         785                        
HSEh1PBE   639     659   649           646        
TPSSh         797   785     797     782        
wB97X-D     779   798   788   785   783 788 786     785  
B97D3   785     802       788             784  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 959 780 780 796 795 809   779 788 796 787 791 781   781 778  
MP2=FULL 959 780     794 808 793 778 788     791          
MP3         805   819                    
MP3=FULL         804   805                    
MP4         796               785        
B2PLYP         786   776           769        
B2PLYP=FULL   768     786   776                    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   754     778 794 781 766       779 772        
QCISD(T)         771                        
Coupled Cluster CCD         802     789                  
CCSD         779                        
CCSD(T)         772             772 765   762 760  
CCSD(T)=FULL         771               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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 799 805 784 787 781 781
Moller Plesset perturbation MP2 806 806 791 787 786 786
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.