National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Ethylene C2H4 C2H5+ Ethyl cation

Bonding changes

Bond type H-C changed by +2
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 G4 650

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 854 689 689 700 708 714 704 701 709 719   706 710 709 709 708 708 708 708
density functional BLYP 784 673 673 678 689 696 678 672 677 696     682 675          
B1B95 775 658 658 669 692 716 688 684 689 702     691 689   688 689    
B3LYP   670 670 677 690 698 683 676 682 699   678 686 681 681 680 680 680  
B3LYPultrafine         690                       680    
B3PW91 785 669 669 671 694 701 690 684 690 704     694 691          
mPW1PW91 786 660 660 670 694 702 690 685 692 705     694 692          
M06-2X     646   680                            
PBEPBE 778 659 659 667 689 696 681 676 682 698     685 681          
PBE1PBE         692                            
TPSSh         698   693     708       694          
wB97X-D     662   698   694   694     692 707 695     695    
B97D3         703   695   697   693 692   695     694    
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 796 639 639 647 673 691 677 664 679 686   676 681 674   671      
MP2=FULL 796 639 639 647 673 691 677 664 679 687     681 675   671      
MP3         682                            
MP3=FULL         681   687                        
MP4   642     677       684         679          
B2PLYP                           678          
Configuration interaction CID   647 647 655 686     680                      
CISD     647 655 685     680                      
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   640 640 647 678 696 684 673         688            
QCISD(T)         675                            
Coupled Cluster CCD   640 640 648 680 697 686 674         690            
CCSD         679                            
CCSD(T)         675               685 679   676 676    
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 713 717 703 706 697 697     708
density functional B3LYP 690 703 677 689 673 673     680
PBEPBE                 680
Moller Plesset perturbation MP2 656 683 648 671 639 639     672
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.