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III.F.2.

Completed calculations for C4H6(CH3)2 (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
semi-empirical AM1 c1ov
PM3 c1ov c2ov
composite G1 c2e
G2MP2 c2e
G2 c2e
G3 c2e
G3B3 c2e
G3MP2 c2e
G4 c1e 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 aug-cc-pVTZ
hartree fock HF c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov
density functional LSDA c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov  
SVWN   c1o     c1o   c1o                
BLYP 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 c1o c2ov c2ov c2ov c2ov c2ov
B3LYPultrafine         c2ov                   c2ov
B3PW91 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    
M06-2X         c1o                    
PBEPBE c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov    
PBE1PBE         c1o                    
HSEh1PBE         c1o                    
TPSSh         c1o c2ov   c1o c2ov                
Moller Plesset perturbation MP2 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov  
MP2=FULL c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov  
MP3         c2ov   c1o c2o                
MP3=FULL         c1o c2ov   c1o c2ov                
MP4   c2ov                          
B2PLYP         c1o               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              
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 c2ov c2ov c2ov
Moller Plesset perturbation MP2 c2ov c2ov c2ov c2ov c2ov c2ov

Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* c2e
Coupled Cluster CCSD// MP2FC/6-31G* c2e
CCSD(T)// MP2FC/6-31G* c2e
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.