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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.F.2.

Completed calculations for C4H6(CH3)2 (dimethylcyclobutane)

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 c2ov
composite G1 c2e
G2MP2 c2e
G2 c2e
G3 c2e
G3B3 c2e
G3MP2 c2e
G4 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov
density functional LSDA c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov  
SVWN                     c2ov        
BLYP c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov    
B1B95 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov
B3LYP c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov
B3LYPultrafine         c2ov                   c2ov
B3PW91 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov    
mPW1PW91 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov    
M06-2X     c2ov                        
PBEPBE c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov    
TPSSh         c2ov   c2ov     c2ov     c2ov    
wB97X-D     c2ov   c2ov   c2ov   c2ov   c2ov c2ov c2ov   c2ov
B97D3   c2ov     c2ov   c2o   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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov  
MP2=FULL c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov  
MP3         c2ov   c2o                
MP3=FULL         c2ov   c2ov                
MP4   c2ov                          
B2PLYP                         c2ov    
Configuration interaction CID   c2ov c2ov c2ov c2ov     c2ov              
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   c2ov c2ov c2ov c2ov     c2ov              
Coupled Cluster CCD   c2ov c2ov 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) 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 c2ov c2ov c2ov c2ov c2ov c2ov
density functional B3LYP c2ov c2ov c2ov c2ov c2ov c2ov
Moller Plesset perturbation MP2 c2ov c2ov c2ov c2ov c2ov c2ov

Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* c2e
Coupled Cluster CCSD// MP2FC/6-31G* c2e
CCSD(T)// MP2FC/6-31G* c2e
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.