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
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 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 815 732 732 727 712 724 716 707 719 729 719 715 722 722 712 721 722
density functional LSDA 779 716 716 710 693 702 689 683 693 709   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 782 726 726 722 706 716 703 698 708 722 705 707 709 708 699 707 708
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     697                            
PBEPBE 774 722 722 718 703 714 700 696 707 719   705 707   697 704  
PBE1PBE         706                        
TPSSh                   726              
wB97X-D     731   712       716       719     717  
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 802 721 721 707 693 711 699 686 705 709 703 701 702   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) TZVP 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   703 708  
QCISD(T)         701             711 710        
Coupled Cluster CCD   735 735 724 704 722 711 698 716 720   713 714   703 708  
CCSD         704             713 714        
CCSD(T)         701             711 710   699 1347  
CCSD(T)=FULL         -2692             712 714   700 1651  
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 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.