return to home page

III.F.2.

Completed calculations for C6H12 (trans-1,3-dimethylcyclobutane)

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 c1e
G2MP2 c1e
G2 c2e
G3 c2e
G3B3 c1e
G4 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov c2ov c1o 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   c1o c2ov     c1o c2ov c2ov c1o 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 c2ov  
B3LYP c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov c2ov c2o
B3LYPultrafine         c2ov             c2ov 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 c2ov c2ov   c2ov    
M06-2X c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov    
PBEPBE c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov    
PBEPBEultrafine         c2ov             c2ov c2ov   c2ov    
PBE1PBE c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov    
HSEh1PBE c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov    
TPSSh         c1o c2ov   c1o c2ov                    
Moller Plesset perturbation MP2 c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov   c2o    
MP2=FULL c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov    
MP3         c2ov   c1o c2o                    
MP3=FULL         c1o c2ov   c1o c2o                    
B2PLYP         c1o                        
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 c2o        
QCISD(T)         c2ov                        
Coupled Cluster CCD   c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2o        
CCSD         c2ov                        
CCSD=FULL         c2ov                        
CCSD(T)         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 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.