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III.F.2.

Completed calculations for C6H12 (2-Hexene, (E)-)

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 G2 c2e
G3 c2e
G3B3 c2e
G4 c1e c2e c3e
CBS-Q c2e

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 c2ov c2ov c2ov c2ov c1o c2ov c3ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov  
density functional LSDA   c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov    
SVWN   c2ov     c2ov c2ov c2ov c2ov c2ov     c2ov    
BLYP c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov        
B1B95   c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov  
B3LYP c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov  
B3LYPultrafine         c2ov                 c2ov
B3PW91 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov  
mPW1PW91 c2ov c2ov c2ov c2ov     c2ov c2ov c2ov c2ov c2ov c2ov c2ov  
M06-2X c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov   c2ov c2ov c2ov  
PBEPBE c2ov c2ov c2ov c2ov   c2ov   c2ov c2ov c2ov   c2ov    
HSEh1PBE c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov  
TPSSh         c1o c2ov c3ov   c1o c2ov c3ov              
Moller Plesset perturbation MP2 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov    
MP2=FULL c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov  
MP3         c2ov   c1o c2o c3o              
MP3=FULL         c1o c2ov c3ov   c1o c2ov c3ov              
B2PLYP                         c1o c2ov  
Configuration interaction CID   c2ov c2ov c2ov c2ov     c2ov            
CISD   c2ov c2ov c2ov c2ov     c2ov            
Quadratic configuration interaction QCISD   c2ov c2ov c2ov c2ov c2ov   c2ov c2ov   c2ov      
Coupled Cluster CCD   c2ov c2ov c2ov c2ov c2ov     c2ov   c2ov      

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c2ov c2ov c2ov c2ov c2ov c2ov
density functional B3LYP c2ov   c2ov c2ov    
Moller Plesset perturbation MP2 c2ov c2ov c2ov c2ov c2ov 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.