National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 C4H6S (Thiophene, 2,5-dihydro-)

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
PM3 ov
composite G3 e
G3B3 e
G3MP2 e
G4 e
CBS-Q 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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
density functional LSDA ov ov ov ov ov ov ov ov ov ov       ov ov ov  
BLYP ov ov ov ov ov ov ov ov o ov       ov ov ov  
B1B95 ov   ov ov ov ov ov ov ov ov       ov ov ov ov
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
B3LYPultrafine         ov   ov               ov   ov
B3PW91 ov ov ov ov ov ov ov ov ov ov       ov ov ov  
mPW1PW91 ov ov ov ov ov ov ov ov ov ov       ov ov ov  
M06-2X     ov   ov                        
PBEPBE ov ov ov ov ov ov ov ov ov ov ov   ov ov ov ov  
PBEPBEultrafine         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   ov   ov   ov       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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 ov ov 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 ov    
MP3         ov   o                    
MP3=FULL         ov   ov                    
B2PLYP         ov                   ov    
B2PLYP=FULLultrafine         ov                        
Configuration interaction CID   ov ov ov ov ov                      
CISD   ov ov 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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   ov ov ov ov ov ov ov           ov      
Coupled Cluster CCD   ov ov ov ov ov ov 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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         ov ov ov ov ov ov
density functional B1B95         ov ov        
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    
MP2FC// B3LYP/6-31G*   e      
MP2FC// MP2FC/6-31G* e 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 e   e
CCSD(T)// MP2FC/6-31G* e 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.