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
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 G2 650
G4 650
CBS-Q 644

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 854 689 689 700 708 714 704 701 709 719 706 710 709 709 708 708 708
density functional LSDA 762 638 638 647 668 674 660 652 658 676   664 658   659    
SVWN   638     668   660       655            
BLYP 784 673 673 678 689 696 678 672 677 696   682 675        
B1B95 775 657 657 667 692 698 686 682 687 701   690 689   688 689  
B3LYP 773 670 670 677 690 698 683 676 682 699 678 686 681 681 680 680 680
B3LYPultrafine         690                     680  
B3PW91 785 669 669 671 694 701 690 684 690 704   694 691        
mPW1PW91 786 662 660 670 697 704 693 688 692 705   697 694        
M06-2X     680   680                        
PBEPBE 778 659 659 667 689 696 681 676 682 698   685 681        
PBE1PBE         692                        
HSEh1PBE         529                        
TPSSh         698   693     708     694        
wB97X-D     662   698       694       695     695  
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 796 639 639 647 673 691   664 679 685 676 681 674   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        
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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) 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 713 717 703 706 697 697
density functional B3LYP 690 703 677 689 673 673
Moller Plesset perturbation MP2 656 683 648 671 639 639
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.