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III.F.2.

Completed calculations for CH3COCH3 (Acetone)

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 s1c1o
composite G1 s1c1e
G2MP2 s1c1e
G2 s1c1e
G3 s1c1e
G3B3 s1c1e
G3MP2 s1c1e
G4 s1c1e
CBS-Q s1c1e

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 Sadlej_pVTZ
hartree fock HF s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s2c1o s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1o s2c1ov s1c2ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov
density functional LSDA s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov     s1c1ov s1c1ov s1c1ov   s1c1ov  
SVWN   s1c1ov s2c1ov     s1c1o s2c1ov   s1c1o s2c1ov                      
BLYP s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov     s1c1ov s1c1ov s1c1ov   s1c1ov  
B1B95 s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov     s1c1ov s1c1ov s1c1ov   s1c1ov  
B3LYP s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1o s2c1ov s1c2ov s1c1o s1c1ov s1c1ov   s1c1ov s1c1ov
B3LYPultrafine         s1c1ov                 s1c1ov   s1c1ov    
B3PW91 s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov     s1c1ov s1c1ov s1c1ov   s1c1ov  
mPW1PW91 s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov     s1c1ov s1c1ov s1c1ov   s1c1ov  
M06-2X         s1c1ov s2c1ov                          
PBEPBE s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1o
PBEPBEultrafine         s1c1ov                          
PBE1PBE         s1c1ov s2c1ov                          
HSEh1PBE         s1c1ov s2c1ov                          
TPSSh         s1c1ov s2c1ov   s1c1o s2c1ov                      
Moller Plesset perturbation MP2 s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1o s1c1ov s1c1ov s1c1ov   s1c1o s2c1ov s1c2ov s1c1ov s1c1o s1c1ov   s1c1ov  
MP2=FULL   s1c1ov     s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov       s1c1ov s1c1ov        
MP3         s1c1ov   s1c1ov s2c1ov                      
MP3=FULL         s1c1ov s2c1ov   s1c1ov s2c1ov                      
MP4         s1c1ov                          
B2PLYP         s1c1ov s2c1ov                 s1c1ov s2c1ov        
B2PLYP=FULLultrafine         s1c1ov                          
Configuration interaction CID         s1c1ov                          
CISD         s1c1ov                          
Quadratic configuration interaction QCISD   s1c1ov     s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov                  
Coupled Cluster CCD         s1c1ov                          

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov
density functional B1B95 s1c1ov s1c1ov        
B3LYP s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov
Moller Plesset perturbation MP2 s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* s1c1e s1c1e s1c1e s1c1e   s1c1e
MP2FC// B3LYP/6-31G* s1c1e s1c1e s1c1e s1c1e   s1c1e
MP2FC// MP2FC/6-31G* s1c1e s1c1e s1c1e s1c1e s1c1e s1c1e
MP4// HF/6-31G* s1c1e s1c1e s1c1e     s1c1e
MP4// B3LYP/6-31G*   s1c1e s1c1e     s1c1e
MP4// MP2/6-31G* s1c1e   s1c1e     s1c1e
Coupled Cluster CCSD// HF/6-31G*   s1c1e s1c1e     s1c1e
CCSD(T)// HF/6-31G*   s1c1e s1c1e     s1c1e
CCSD// B3LYP/6-31G* s1c1e s1c1e        
CCSD(T)// B3LYP/6-31G* s1c1e s1c1e        
CCSD(T)//B3LYP/6-31G(2df,p)     s1c1e     s1c1e
CCSD// MP2FC/6-31G* s1c1e s1c1e s1c1e s1c1e s1c1e s1c1e
CCSD(T)// MP2FC/6-31G* s1c1e s1c1e s1c1e s1c1e s1c1e s1c1e

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t2
PM3 s1c1t2

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF s1c1t2 s1c1t2 s1c1t2 s1c1t1
density functional B3LYP s1c1t2 s1c1t2 s1c1t1 s1c1t1
Moller Plesset perturbation MP2 s1c1t2 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.