National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Methanethiol CH3SH CH3SH2+ protonated methylsulfide

Bonding changes

Bond type H-S changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 740
G3 738
G3B3 741
G4 744
CBS-Q 735

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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF 958 699 751 707 759 769 768 762 774 779   775 773 781 772 780 779 785 784 774 784 780
density functional LSDA         743 749 743 737 744 757   745 751 750 744 750 756 754 753 750 754  
BLYP 975 732 765 734 768 774 766 759 767 782   769 774 774 765 772 779 777 775 774 777  
B1B95 953   756 723 763 763 766 760 768 777   770 770 775 767 773 775 778 777 771 778  
B3LYP 964 722 760 725 764 771 765 758 767 779   768 772 774 765 772 777 777 776 772 777  
B3LYPultrafine   722     764 771 765 758       768 772 774 765 772 777 777 776 772 777  
B3PW91 963 721 760 727 766 773 770 764 773 781   774 774 779 772 778 779 782 781 774 782  
mPW1PW91 961 718 758 724 765 771 768 763 771 781   773 773 778 770 777 778 781 780 773 781  
M06-2X 945   743   749 756 752 747 755 764   756 758 761   760 764 764 763 760 764  
PBEPBE 973 726 760 729 764 771 765 758 766 779   769 772 774 766 772 777 777 775 772 777  
PBEPBEultrafine   726     764 771 765 759       769 772 774 766 772 777 777 775 772 777  
PBE1PBE 962   755 721 761 761 765 759 768 777   769 770 775 767 774 776 778 777 771 778  
HSEh1PBE 962 715 755 721 761 768 765 759 768 777   769 770 774 767 773 776 778 777 771 778  
TPSSh 965 724 763 730 770 776 773 768 776 785   778 779 783 776 782 784 786 785 779 786  
wB97X-D 960 718 759 726 766 772 769 765 773 781   773 772 779 770 779 778 783 782 773 783  
B97D3 974 743 778 748 783 789 783 777 785 797 792 787 789 792 784 790 794 795 793 789 795  
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 992 711 752 713 753 773 770 752 776 765   774 771 767 759 763 776 770 766 772 769  
MP2=FULL 993 711 752 714 753 774 771 752 777 766   775 772 771 761 768 777 773 770 772 769  
MP3         760   785         782 779 774     784 776 772 780 776  
MP3=FULL   718 758 721 760 781 778 760 786 772   783 780 778 769 776 786 780 778 781 776  
MP4   721     761       786     783 781 772 767 768 786 775 770 781 775  
MP4=FULL   721     761       786       782 777 769 774 787 779   782 775  
B2PLYP 971 715 756 719 759 770 766 756 769 773   769 770 770 762 768 776 774 771 771 773  
B2PLYP=FULL 971 715 756 719 759 770 766 755 769 773   770 771 772 762 770 776 774 773 771 773  
B2PLYP=FULLultrafine                                 776 774 772 771 773  
Configuration interaction CID   717 758 721 762     762                 785 781   781 781  
CISD   718 758 722 762     763                 785 782 779 781 781  
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   722 759 725 763 782 779 763 787 773   784 781 776 770 773 786 779 775 782 779  
QCISD(T)         763     763       784 782 774 769 770 787 777 772 783 776  
QCISD(T)=FULL         763   780           784 778 771 776 789 781 778 784 777  
Coupled Cluster CCD   721 759 724 762 781 779 762 787 773   784 781 776 769 772 786 778 775 781 778  
CCSD         763         773   784 781 776 770 773 786 779 775 782 779  
CCSD=FULL         763         775   785 783 780 773 779 788 783 781 783 779  
CCSD(T)         763 782 779 763 787 772   784 782 774 769 770 787 777 772 783 776  
CCSD(T)=FULL         763             786 784 778 771 776 789 781 778 784 777  
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 709 765 716 767 703 707     785
density functional B3LYP 724 767 728 767 720 724     777
PBEPBE                 777
wB97X-D 728 773 733 774 720 722      
Moller Plesset perturbation MP2 716 756 721 755 716 716     770
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.