National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 CH3C6H4CH3 (paraxylene)

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 c2ov
PM3 c2ov
composite G3 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) cc-pVDZ cc-pVTZ aug-cc-pVDZ
hartree fock HF         c1o                
density functional BLYP c2ov c1ov c1ov c2ov c1ov c2ov c2ov c1ov c2ov c2ov c2ov c3ov c2ov c3ov
B3LYP c3ov c1ov c2ov c2ov c2ov c2ov c2o c2o c2ov   c2ov c2o c3ov
B3PW91 c2ov c1ov c2ov c2ov c2ov c2ov c1o c1o c2ov c2ov c3ov c5o c3ov
mPW1PW91 c2ov c2o     c2ov c2ov c2o   c2ov c2ov c2o c2o c2o
Configuration interaction CID         c2o                
CISD         c2o                
Quadratic configuration interaction QCISD(T)         c2ov       c2o        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ aug-cc-pVDZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B3LYP c3ov c3ov c2ov c2ov c2ov 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.