National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.F.2.

Completed calculations for C(CH3)3SH (2-Propanethiol, 2-methyl-)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.
Methods with predefined basis sets
semi-empirical AM1 o
composite G3MP2 e

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
hartree fock HF         ov   ov         ov        
density functional SVWN   ov     ov   ov         ov        
BLYP         ov                      
B3LYP                 ov     ov     ov ov
B3PW91 ov               ov              
mPW1PW91 ov   ov                     ov    
M06-2X     o   o                      
PBEPBE ov   ov ov                     ov  
PBE1PBE         ov                      
HSEh1PBE   ov     ov   ov             ov    
TPSSh         ov   ov     ov       ov    
wB97X-D     ov   ov   ov   ov     ov ov ov   ov
B97D3   ov     ov   o   ov             ov
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
Moller Plesset perturbation MP2 ov       ov     ov   ov   ov        
MP2=FULL                 ov              
MP3             o                  
MP3=FULL         ov   ov                  
B2PLYP         ov                 ov    
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
Quadratic configuration interaction QCISD           ov                    
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

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G*   e    
MP2FC// B3LYP/6-31G*   e    
MP2FC// MP2FC/6-31G* e e e e
MP4// HF/6-31G*   e    
MP4// MP2/6-31G* e      
Coupled Cluster CCSD// HF/6-31G*   e    
CCSD(T)// HF/6-31G*   e    
CCSD// MP2FC/6-31G* e     e
CCSD(T)// MP2FC/6-31G* e     e
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.