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III.F.2.

Completed calculations for CH3COC6H5 (acetophenone)

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 c1o
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 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) TZVP cc-pVDZ cc-pVTZ
hartree fock HF c1ov c1ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
SVWN   c1ov     c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov
BLYP 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
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov
B3LYPultrafine         c1ov             c1ov c1ov
B3PW91 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
M06-2X c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
PBEPBEultrafine         c1ov             c1ov c1ov
PBE1PBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
HSEh1PBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
TPSSh         c1ov c2ov   c1ov c2ov            
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c2ov c1ov c1o c1ov c1ov c1ov c1o c1ov c2ov
MP2=FULL c1ov c1ov c1ov c1ov c2ov c1ov c1o c1ov c1ov c1ov c1o c1ov c2ov
MP3         c1ov   c1o c2o            
MP3=FULL         c1ov c2ov   c1ov c2ov            
MP4   c1o     c1o                
MP4=FULL   c1o     c1o             c1o  
Configuration interaction CID   c1ov c1ov c1ov c1ov     c1ov          
CISD   c1ov c1ov c1ov c1ov     c1ov          
Quadratic configuration interaction QCISD   c1ov c1ov c1ov c1ov c1ov c1o c1ov c1ov c1o c1o c1ov  
QCISD(T)         c1o           c1o c1o c1o
Coupled Cluster CCD     c1ov c1ov c1ov c1ov c1o c1ov   c1o   c1ov  
CCSD         c1ov           c1o c1ov  
CCSD=FULL         c1ov                
CCSD(T)         c1o             c1o  
CCSD(T)=FULL         c1o           c1o    

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 B3LYP c1ov c1ov c1ov c1ov c1ov c1ov
Moller Plesset perturbation MP2 c1ov c1ov c1o c1o c1ov c1ov
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.