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III.F.2.

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

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 c2o
composite G1 c2e
G2MP2 c2e
G2 c2e
G3 c2e
G3B3 c2e
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-pVDZ
hartree fock HF c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov
density functional LSDA c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov
SVWN   c2ov     c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov
BLYP c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov  
B1B95 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov
B3LYP c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov
B3LYPultrafine         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 c2ov c2ov c2ov
M06-2X c2ov c2o c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov
PBEPBE c2ov c2o c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov
HSEh1PBE c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov
Moller Plesset perturbation MP2FC c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov
MP2FU c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov
MP3         c2ov                  
MP4   c2o     c2o                  
B2PLYP c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2o
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 c2ov c2ov c2ov c2o c2o
Coupled Cluster CCD   c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2o c2o
CCSD(T)=FULL         c2o           c2o c2o c2o c2o
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 c2ov c2ov c2ov
Moller Plesset perturbation MP2FC 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.