National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
propyne CH3CCH C3H5+ Allyl cation

Bonding changes

Bond type H-C changed by +1
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 G4 723
CBS-Q 714

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 920 798 798 824 828 834 824 816 820 830   815 818 827 820 825 819
density functional BLYP 913 786 786 803 805 808 788 778 780 800       790 778    
B1B95 885 764 764 781 788 769 774 765 768 781       775 770    
B3LYP 905 781 781 801 803 807 790 779 782 799   778 779 791 780 785 779
B3LYPultrafine         803                       779
B3PW91 899 775 775 795 797 800 787 777 780 794       788 779    
mPW1PW91 898 777 774 794 799 803 790 780 780 794       791 782 785  
M06-2X     746   766         761         748   747
PBEPBE 902 771 771 788 790 793 776 767 770 786     766 778 767 772 765
PBE1PBE         791                        
HSEh1PBE   771     792                   774    
TPSSh         810   800     807         792    
wB97X-D     776   801   791   782     780   791 783   782
B97D3   800     819   806   801   795       798   796
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 849 730 730 746 755 772   735 747 750   746 739 756 741 747 736
MP2=FULL   729     754 771 758 734 746 748       755 741   736
MP3         780                        
MP3=FULL         779                        
MP4         772                        
B2PLYP         788                        
Configuration interaction CID         789                        
CISD         789                        
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   747     776 794 783 759 773 777       782 769    
QCISD(T)         776                        
Coupled Cluster CCD         774                 780      
CCSD         776                   769    
CCSD(T)         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 aug-cc-pVDZ aug-cc-pVTZ

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         858 865 817 821 813 812
density functional B3LYP         831 837 799 800 790 790
Moller Plesset perturbation MP2         772 783 740 749 731 730
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.