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Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
G2 650
G3 646
G3B3 512
G3MP2  
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) 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 854 689 689 700 708 714 704 701 709 719   706 708 710 709 709 708 708 708
density functional BLYP 784 673 673 678 689 696 678 672 677 696       682 675        
B1B95 775 657 657 667 692 698 686 665 687 701       690 689   688 689  
B3LYP   670 670 677 690 698 683 676 682 699   678 680 686 681 681 680 680 680
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     646   680                            
PBEPBE 778 659 659 667 689 696 681 676 682 698     680 685 681        
PBE1PBE         692                            
HSEh1PBE                                      
TPSSh         698   693     708         694        
wB97X-D     662   698   694   694     692   694 695     695  
B97D3         703   695   697   693       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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 796 639 639 647 673 691 541 664 679 685   676 672 681 674   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   510 647 655 685     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 Def2TZVPP 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) 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         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.