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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 AM1 ov
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) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 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 LSDA     ov ov ov ov ov ov ov   ov ov ov ov  
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      
PBEPBE ov ov ov ov ov ov ov ov ov ov ov ov ov    
Moller Plesset perturbation MP2 ov ov ov ov   ov ov ov ov o ov o   o o
MP2=FULL ov ov ov o ov ov ov ov ov ov ov o      
MP3         ov                    
Configuration interaction CID   ov ov ov ov     ov              
CISD   ov ov ov ov     ov              
Quadratic configuration interaction QCISD   o o ov ov     o   o o        
Coupled Cluster CCD   o o o ov ov o o o   ov        
CCSD         ov                    

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