return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity

Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
G2 686
G3B3 695
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) 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 894 767 767 761 762 768 754 754 762 770   760 762 760 763 763 753 762 762
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   763 765 768 767 766 754 764 764
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     774                                
PBEPBE 883 790 790 786 775 780 759 764   780     766 770 769   757 765  
PBE1PBE         773                            
TPSSh                   786                  
wB97X-D     786   774   762   771     769   762 773     771  
B97D3   794     784   769   780   776       779     776  
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 962 812 812 803 780 794 774 769 783 785   782 775 781 776   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) 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   813 813 803 775 790 772 764 779 781       777 773        
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) 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         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.