National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
hydrogen isocyanide HNC HCNH+ HCNH+

Bonding changes

Bond type H-C gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G4 737

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 894 767 767 761 762 768 754 754 762 770 760 760 763 763 753 762 762
density functional LSDA 889 782 782 776 762 767 745 748 755 766   758 753   743    
BLYP 879 793 793 786 776 781 756 762   780   769 767        
B1B95 878 785 785 782 777 762 759 762 768 777   767 774        
B3LYP 882 789 789 782 774 779 757 761   779 763 768 767 766 754 764 764
B3LYPultrafine                               764  
B3PW91 883 788 788 785 776 781 764 766   782   772 773        
mPW1PW91 883 788 786 785 777 782 765 767   781   773 775        
M06-2X     759                            
PBEPBE 883 790 790 786 775 780 759 764   780   770 769   757 765  
PBE1PBE         773                        
TPSSh                   786              
wB97X-D     786   774   762   771   769 762 773     771  
B97D3   794     784       780             776  
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 962 812 812 803 780 794 774 769 783 785 782 781 776   764 771  
MP2=FULL   812 812 803 781 796 776 770 784 789   782 782   765 778  
MP3         773                        
MP4   806                     771        
B2PLYP                         769        
Configuration interaction CID     808 798 773     763                  
CISD     807 797 773     763                  
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   813 813 803 775 790 772 764 779 781   777 773     767  
Coupled Cluster CCD   815 815 805 775 790   764       777          
CCSD         775               773        
CCSD(T)         775               771        
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 751 750 751 754 755 755
density functional B3LYP 760 751 758 754 771 771
Moller Plesset perturbation MP2 783 762 782 763 791 790
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.