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 C3H3NO (Oxazole)

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 ov
PM3 ov
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 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) TZVP 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
density functional LSDA ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
SVWN   ov     ov ov ov ov ov ov ov ov ov ov ov
BLYP ov ov ov ov ov ov ov ov ov ov ov ov ov    
B1B95 ov ov 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
B3LYPultrafine   ov     ov ov ov ov     ov 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 ov ov
M06-2X ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
PBEPBE ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
PBEPBEultrafine   ov     ov ov ov ov     ov ov ov ov ov
PBE1PBE ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
HSEh1PBE ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
TPSSh   ov ov ov ov ov ov ov     ov 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) TZVP 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
MP2=FULL ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
MP3         ov   ov       ov ov o    
MP3=FULL         ov   ov       ov ov ov    
MP4   ov     ov       ov   ov ov ov ov ov
MP4=FULL   ov     o       ov     ov o ov o
B2PLYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
B2PLYP=FULL ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
Configuration interaction CID   ov ov ov ov     ov              
CISD   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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   ov ov ov ov ov ov ov ov ov ov ov ov ov ov
QCISD(T)         ov           ov ov ov    
Coupled Cluster CCD   ov ov ov ov ov ov ov ov ov ov ov ov ov ov
CCSD         ov           ov ov ov    
CCSD=FULL         ov           ov ov ov ov o
CCSD(T)         ov           ov ov ov    
CCSD(T)=FULL         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) TZVP cc-pVDZ cc-pVTZ 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
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.