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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
thiomethoxy CH3S CH3SH+ Methanethiol cation

Bonding changes

Bond type H-S gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 632
G3 630
G3B3 640
G4 736

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   671 729 588 738 750 750 742   761 757 753 663 754  
ROHF   573 626     647 623 640       653 663    
density functional LSDA 972     696 737     731              
SVWN   690     737   739                
BLYP   715 756   759 768 759 659       693      
B3LYP   704 749 711 754 762 661 748   770 757 763 673 755  
B3LYPultrafine                         764   763
B3PW91   702 748 712 755 764 736 753   774   766 677    
mPW1PW91   702     756 764 760 754         768    
M06-2X     -4691   739                    
PBEPBEultrafine         756                    
PBE1PBE         748                    
HSEh1PBE   689     747   753           764    
TPSSh         758   763     776     774    
wB97X-D     716   742   748   753   753 790 762   761
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   688 734 629 739 762 760 737   752 763 758 755 748  
MP2=FULL   688     739 763 761         759      
MP3             677                
MP3=FULL         746   768                
MP4         749                    
B2PLYP         745               760    
B2PLYP=FULLultrafine         744                    
Configuration interaction CID         747     746              
CISD   602     747                    
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   609     750 772 770 750       770      
Coupled Cluster CCD         748     748              
CCSD         750                    
CCSD(T)         656                    
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 685 744   747   681
Moller Plesset perturbation MP2         697  
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.