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III.F.2.

Completed calculations for C6H12O2 (Methyl pivalate)

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 aug-cc-pVQZ
hartree fock HF ov 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 ov ov ov o
density functional LSDA o o ov o ov ov ov ov ov   ov ov ov ov   o
BLYP ov o o ov ov ov ov ov ov ov ov ov        
B1B95 ov ov ov o ov 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 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 o o ov       ov ov       ov     ov
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov o ov o   o    
MP2=FULL ov 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 o     o     o          
Coupled Cluster CCD   o o o ov     o                
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  
Moller Plesset perturbation MP2 ov ov ov ov ov ov

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