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III.F.2.

Completed calculations for CH3COCH2CH3 (2-Butanone)

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 c1o
PM3 c1o
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3MP2 c1e
CBS-Q c1e
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov   c1ov
SVWN   c1ov     c1ov   c1ov                    
BLYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov   c1ov
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov   c1ov
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c2ov c1ov c1ov c1ov   c1ov
B3LYPultrafine         c1ov                        
B3PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov   c1ov
mPW1PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov   c1ov
M06-2X         c1ov                        
PBEPBE c1ov c1ov         c1ov c1ov c1ov   c1ov     c1ov     c1ov
HSEh1PBE         c1ov                        
Moller Plesset perturbation MP2FC c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c2ov c1ov c1ov c1ov   c1ov
MP2FU   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov       c1ov c1ov     c1ov
MP3         c1ov                        
MP4         c1o                        
B2PLYP         c1ov   c1ov                    
Configuration interaction CID         c1ov                        
CISD         c1ov                        
Quadratic configuration interaction QCISD   c1ov c1ov c1ov c1ov c1ov   c1ov c1ov       c1ov        
Coupled Cluster CCD   c1ov c1ov c1ov c1ov c1ov   c1ov         c1ov        
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov
density functional B1B95 c1ov          
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov
Moller Plesset perturbation MP2FC c1ov c1ov c1ov c1ov c1ov c1ov
Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* c1e c1e    
MP2FC// MP2FC/6-31G*     c1e c1e
Coupled Cluster CCSD(T)// HF/6-31G*   c1e    
CCSD// MP2FC/6-31G*       c1e
CCSD(T)// MP2FC/6-31G* c1e     c1e

Barriers to internal rotation or inversion

Methods with predefined basis sets
semi-empirical AM1 s1c1t1
PM3 s1c1t1
Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1  
Moller Plesset perturbation MP2FC s1c1t1 s1c1t1 s1c1t1  
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.