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
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.F.2.

Completed calculations for (CH3)3CC(CH3)3 (tetramethylbutane)

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 PM6 c1o
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-pVTZ
hartree fock HF c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c2ov c1o c1o  
density functional LSDA c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o  
SVWN   c1o     c1o c1o c1o c1o c1o c1o c1o c2ov c1o c1o  
BLYP c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o  
B1B95 c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o  
B3LYP c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c2ov c1o c1o c1o
B3LYPultrafine   c1o     c1o c1o c1o c1o     c1o c1o c1o  
B3PW91 c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o  
mPW1PW91 c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o  
M06-2X c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o  
PBEPBE c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o  
PBEPBEultrafine   c1o     c1o c1o c1o c1o     c1o c1o c1o  
PBE1PBE c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o  
HSEh1PBE c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o  
TPSSh   c1o c1o c1o c1o c1o c1o c1o   c1o c1o c1o c1o  
wB97X-D     c1o c2ov   c1o c2ov       c1o c2ov       c1o c2ov c1o 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-pVTZ
Moller Plesset perturbation MP2 c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c2ov c1o c1o  
MP2=FULL c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o  
MP3         c1o   c1o              
MP3=FULL         c1o   c1o       c1o c1o c1o  
MP4   c1o     c1o                  
MP4=FULL   c1o     c1o                  
B2PLYP c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o  
B2PLYP=FULL c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o  
Configuration interaction CID   c1o c1o c1o c1o     c1o            
CISD   c1o c1o 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-pVTZ
Quadratic configuration interaction QCISD   c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o  
QCISD(T)         c1o                  
Coupled Cluster CCD   c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o  
CCSD         c1o                  
CCSD=FULL         c1o           c1o c1o 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-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1o c1o c1o c1o c1o c1o
density functional B3LYP c1o c1o c1o c1o c1o c1o
Moller Plesset perturbation MP2 c1o c1o c1o c1o c1o c1o
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.