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 C8H16 (cyclooctane)

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 c1ov c2ov
PM3 c1ov c2ov
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e
G4 c1e
CBS-Q c1e

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 c1ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c1o
density functional LSDA c1ov c1ov c2ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c1o
SVWN   c1ov c2ov     c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1o c1o
BLYP c1ov c1ov c2ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
B1B95 c1ov c1ov c2ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c1o
B3LYP c1ov c1ov c2ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c1ov
B3LYPultrafine   c2ov     c1ov             c1ov c1ov c1o c1o
B3PW91 c1ov c1ov c2ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
mPW1PW91 c1ov c1ov c2ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c1o
M06-2X c1ov c1ov c2ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c1o
PBEPBE c1ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c1o
PBEPBEultrafine   c2ov     c1ov             c1ov c1ov c1o c1o
PBE1PBE c1ov c1ov c2ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c1o
HSEh1PBE c1ov c1ov c2ov c1ov c2ov c1ov c1ov c1ov c1o c1ov c1ov c1ov c1ov c1ov c1ov c1o c1o
TPSSh   c1o c2ov c1o c2ov c1o c1ov c1o c1ov c1o   c1ov   c1o c1ov c1o c1o
wB97X-D     c1ov   c1ov   c1ov   c1ov   c1ov c1ov c1ov   c1ov
B97D3   c1ov     c1ov   c1o   c1ov           c1ov
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 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1o
MP2=FULL c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1o c2ov
MP3         c1ov   c1o                
MP3=FULL         c1ov   c1ov                
MP4   c1o     c1o       c1o   c1o        
MP4=FULL   c1o     c1o       c1o            
B2PLYP c1o c1o c2ov c1o c2ov c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
B2PLYP=FULL c1o c1o c2ov c1o c2ov c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
Configuration interaction CID   c1o c2ov c1o c2ov c1o c1o     c1o              
CISD   c1o c2ov c1o c2ov c1o c1o     c1o              
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   c1o c2ov c1o c2ov c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o  
QCISD(T)         c1o                    
Coupled Cluster CCD   c1o c2ov c2ov c1o c1o c1o c1o   c1o c1o c1o c1o c1o c1o c1o
CCSD         c1o                    
CCSD=FULL         c1o                    
CCSD(T)         c1o                    
CCSD(T)=FULL         c1o                    
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 c1ov c1ov c1ov c1ov c1ov c1ov
density functional B3LYP c1ov c1ov c1ov c1ov c1ov c1ov
Moller Plesset perturbation MP2 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov 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.