National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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XIXIndex of properties
XXH-bond dimers
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
carbon monosulfide CS HCS+ Thioformyl cation

Bonding changes

Bond type C=S lost 1
Bond type H-C gained 1
Bond type C#S gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 757
G3 759
G4 760

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 857 743 774 746 707 777 770 769 776 785 774 765 780 782 760 779 782
density functional LSDA 980 756 781 764 774 778 764 766 772 782   764 772   755    
SVWN                     766            
BLYP   770 794 777 789 794 777 781 787 797   780 788        
B1B95 975 1098 787 766 786 787 775 776 782 791   773 788        
B3LYP 982 767 793 774 787 792 779 781 787 797 782 778 789 791 770 786 789
B3LYPultrafine         787                     786  
B3PW91   766 792 775 789 794 783 784 790 799   780 793        
mPW1PW91 889 768 791 773 790 795 785 785 789 798   782 794        
M06-2X     775                            
PBEPBE   766 791 774 786 791 777 779 786 795   778 787        
PBE1PBE         785                        
TPSSh         790   785     801     794        
wB97X-D     792   787   781   788   785 781 792     790  
B97D3   773     796       795             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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2   810 814 814 806 824 810 799 817 806 810 800 801   784 797  
MP2=FULL   811 814 815 808 826 812 800 818 811   801 810     808  
MP3         799                        
MP3=FULL         801   809                    
MP4   785     794                        
B2PLYP                         791        
Configuration interaction CID   796 808 799 797     791                  
CISD   793 806 795 795     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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   799 811 801 797 815 802 790 808 797   791 793        
QCISD(T)         797             791 791        
Coupled Cluster CCD   806 815 808 801 819 808 794       795 796        
CCSD         799                        
CCSD(T)                       792 791        
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 729 755 733 762 743 745
density functional B3LYP 750 764 753 770 774 774
Moller Plesset perturbation MP2 793 780 793 784 812 809
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.