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
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 920 798 798 824 828 834 824 816 820 830 815 827 820 825 819
density functional LSDA 876 732 732 750 751 753 736 723 725 746   738 725 733  
SVWN   732     751   736       723        
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 905 781 781 801 803 807 790 779 782 799 778 791 780 785 779
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     766   766         761     748   747
PBEPBE 902 771 771 788 790 793 776 767 770 786   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       801           796
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 849 730 730 746 755 772   735 747 750 746 756 741 747 736
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) TZVP 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

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 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.