National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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 C5H6O (2-methylfuran)

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 PM3 c1o c2ov
composite G1 c2e
G2MP2 c2e
G2 c2e
G3 c2e
G3B3 c1e c2e
CBS-Q c2e

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 daug-cc-pVTZ
hartree fock HF c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov c2o   c2ov c2o c2ov c2ov   c1ov c2ov
density functional LSDA c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov    
BLYP c2ov c2o c2o c2ov c1ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov      
B1B95 c2ov c2o c2o c2ov c2o c2o c2ov c2o c2ov c2o   c2o c2ov c2ov c2o    
B3LYP c2ov c2o c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov c2ov  
B3LYPultrafine         c2ov                        
B3PW91 c2ov c2ov c2ov c2ov c2ov c2o c2o c2ov c2ov c2ov   c2ov c2ov c2ov      
mPW1PW91 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov    
M06-2X c2o c2o c1ov c2ov c2o c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2o c2ov    
PBEPBE c2ov c2o c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov    
PBE1PBE c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov    
HSEh1PBE c2ov c2ov c2ov c2ov c2ov c2ov c2o c2o c2ov c2ov   c2ov c2ov c2ov c2ov    
TPSSh         c1ov c2ov   c1ov c2ov     c1ov c2ov       c1ov c2ov      
wB97X-D     c1ov c2ov   c1ov c2ov   c1ov c2ov   c1ov c2ov     c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov  
B97D3   c1ov c2ov     c1ov c2ov   c1ov c2ov   c1ov c2ov   c1ov c2ov c1ov c2ov   c1ov c2ov   c1ov c2ov  
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 c2o c2ov c2ov c2o c1ov c2ov c2ov c2ov c1ov c2ov c2o c2ov   c2o c2ov c2ov c2o    
MP2=FULL c2ov c2ov c2ov c2o c2ov c2ov c2ov c2ov c2ov c2ov   c2o c2ov c2ov c2o    
MP3         c2ov   c1o c2o                    
MP3=FULL         c1ov c2ov   c1ov c2ov                    
MP4         c2ov       c2o         c2o      
Configuration interaction CID   c2ov c2ov c2ov c2ov     c2o                  
CISD   c2ov c2ov c2ov c2ov     c2ov                  
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   c2o c2o c2ov c2ov c2ov c2ov c2ov c2ov c2o   c2o c2ov c2o c2o    
QCISD(T)         c2ov                   c2o    
Coupled Cluster CCD   c2ov c2ov c2ov c2ov c2o c2o c2o c2o c2o   c2o c2ov c2ov c2ov    
CCSD         c2ov               c2ov c2ov      
CCSD(T)         c2ov                   c2o    
CCSD(T)=FULL         c2ov             c2o c2ov c2o c2o    
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 daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF c2o c2ov c2ov c2ov c2o c2o     c1ov c2ov
density functional B3LYP c2ov c2ov c2o c2ov c2ov c2ov     c1ov c2ov
PBEPBE                 c1ov c2ov
Moller Plesset perturbation MP2 c2o c2ov c2o c2ov c2o c2o     c1ov c2ov
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.