National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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 C9H20 (Nonane)

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
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 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    
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    
B3LYP ov ov ov ov ov ov ov ov ov ov   ov ov ov    
B3LYPultrafine   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    
M06-2X 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    
PBEPBEultrafine   ov     ov ov ov ov       ov ov ov    
PBE1PBE 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    
TPSSh   ov ov ov ov ov ov ov       ov ov ov    
wB97X-D ov ov ov ov ov o o ov ov o   ov ov o    
B97D3                     ov         dnf
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 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    
MP3         ov   o         ov ov o    
MP4   ov     o       o     o o      
MP4=FULL   ov     o       o       o      
B2PLYP 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    
B2PLYP=FULLultrafine 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   ov ov ov ov ov ov ov o o   o o o    
QCISD(T)         o             dnf o dnf    
QCISD(T)=FULL         o   o           o dnf    
Coupled Cluster CCD   ov ov ov ov ov ov ov ov o   o o o    
CCSD         ov         dnf   o ov dnf    
CCSD=FULL         ov         o   o o dnf    
CCSD(T)         o o   o       o o      
CCSD(T)=FULL         o             dnf o dnf    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF ov ov ov ov ov ov     ov
density functional B3LYP ov ov ov ov ov ov     ov
PBEPBE                 ov
wB97X-D ov ov ov ov ov ov      
Moller Plesset perturbation MP2 ov 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.