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 C6H13N (cyclohexanamine)

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 ov
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF ov ov ov ov   ov ov ov ov ov     ov ov ov ov ov ov
ROHF ov ov ov ov ov ov ov ov ov ov     ov ov o ov ov  
density functional BLYP ov ov ov ov ov ov ov ov ov ov     ov ov        
B1B95 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 ov ov  
B3LYPultrafine         ov                          
B3PW91 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        
M06-2X     ov                              
PBEPBE ov ov ov ov ov ov ov ov ov ov     ov ov ov      
TPSSh                   ov                
wB97X-D     ov   ov   ov   ov     ov ov ov     ov  
B97D3   ov     ov   ov   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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov o     ov o   o dnf  
MP2=FULL ov ov ov dnf ov ov ov ov ov ov     ov o     ov  
MP3         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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   dnf dnf ov ov     dnf   o     dnf          
Coupled Cluster CCD   dnf dnf dnf ov ov o dnf o       ov          
CCSD         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 cc-pVQZ aug-cc-pVDZ 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 dnf   dnf dnf     ov
PBEPBE                 ov
Moller Plesset perturbation MP2 dnf   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.