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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Hydrogen cyanide HCN HCNH+ HCNH+

Bonding changes

Bond type H-N gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 674
G3 675
G3B3 677
G4 677
CBS-Q 674

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 815 732 732 727 712 724 716 707 719 729   719 721 715 722 722 712 721 722
density functional LSDA   716     693 702 689 683 693 709       695 695   686 693  
BLYP 775 724 724 719 704 714 697 695 705 720       704 705        
B1B95 777 725 725 722 712 701 705 693 710 722       707 718   707    
B3LYP 782 726 726 722 706 716 703 698 708 722   705 708 707 709 708 699 707 708
B3LYPultrafine         706                         707  
B3PW91 780 727 727 724 709 720 709 703 714 725       712 716        
mPW1PW91 781 729 727 724 711 722 711 705 714 725       714 718   706 714  
M06-2X     720                                
PBEPBE 774 722 722 718 703 714 700 696 707 719     706 705 707   697 704  
PBE1PBE         706                            
TPSSh                   726                  
wB97X-D     731   712   711   716     715   711 719     717  
B97D3   732     716   713   719   718       721     718  
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 802 721 721 707 693 711 699 686 705 709   703 701 701 702   690 697  
MP2=FULL 802 721 721 707 694 712 700 687 706 712       702 706   691 702 701
MP3         704                            
MP4   737     699       711           706        
B2PLYP                             705        
Configuration interaction CID   736 736 726 706     700                      
CISD   739 739 728 706     701                      
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   740 740 728 705 723 712 699 717 720       714 714   703    
QCISD(T)         701                 711 710        
Coupled Cluster CCD   735 735 724 704 722 711 698 716 720       713 714   703    
CCSD         704                 713 714        
CCSD(T)         701                 711 710   699    
CCSD(T)=FULL         -2692                 712 714   700    
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         733 714 728 709 732 732
density functional B3LYP         723 703 715 697 723 723
Moller Plesset perturbation MP2         709 690 700 684 706 706
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.