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 DS (Mercapto-d)

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 G3B3 e
G4 e

Methods with standard basis sets
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov     ov ov ov ov   ov  
ROHF ov ov   ov ov ov ov         ov ov      
density functional SVWN ov     o   ov         ov          
BLYP ov ov ov ov ov ov ov         ov ov      
B1B95                               ov
B3LYP ov ov ov ov ov ov ov   ov   ov ov ov   ov  
B3LYPultrafine                               ov
B3PW91 ov ov ov ov ov ov ov         ov ov     ov
mPW1PW91 ov     ov ov ov ov         ov ov      
M06-2X   ov   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
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov   ov   ov ov ov ov ov ov
MP2=FULL ov     ov ov ov ov   ov     ov ov     ov
PMP2       o   o                    
MP3           o                    
MP3=FULL       ov   ov                    
MP4 ov     ov     ov           ov      
B2PLYP       ov         ov       ov     ov
Configuration interaction CID       ov     ov           ov      
CISD ov     ov o               ov      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD ov     ov ov ov ov   ov     ov ov     ov
QCISD(T)       ov ov ov ov         ov ov      
Coupled Cluster CCD ov     ov ov ov ov         ov ov      
CCSD       ov ov ov ov   ov     ov ov     ov
CCSD=FULL       ov         ov       ov     ov
CCSD(T)         ov ov ov         ov ov      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF ov ov ov ov ov ov
density functional B3LYP ov ov ov ov ov ov
Moller Plesset perturbation MP2 ov ov ov ov ov ov

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