return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Resources > Info on Results > Calculations Done > One molecule

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 PM3 c1o c2o
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-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    
BLYP c1ov c1ov c1ov c1ov c1ov c2ov 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 c2ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c2ov  
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 c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c2ov 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 c1o c1ov c1ov c1ov   c1ov c1ov c1ov    
TPSSh         c1ov c2ov   c1ov c2ov     c1ov c2ov       c1ov c2ov    
wB97X-D     c1ov c2ov   c1ov c2ov   c1ov c2ov   c1ov c2ov     c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
B97D3   c1ov c2ov     c1ov c2ov   c1ov c2ov   c1ov c2ov   c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov c1ov c2ov
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-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c2ov c1ov c1o c1ov c2ov c1ov c1ov   c1o c1ov c2ov c1ov  
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   c1dnf     c1dnf                      
MP4=FULL   c1dnf     c1dnf               c1dnf      
B2PLYP=FULLultrafine         c1ov c2ov               c1ov c2ov c1ov c2o c1ov c2o  
Configuration interaction CID   c1ov c1ov c1ov c1ov     c1ov                
CISD   c1ov c1ov c1ov c1ov     c1ov                
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-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   c1ov c1ov c1ov c1ov c1ov c1o c1ov c1ov c1o   c1o c1ov      
QCISD(T)         c1dnf             c1dnf c1dnf c1dnf    
Coupled Cluster CCD     c1ov c1ov c1ov c1ov c1o c1ov   c1o     c1ov      
CCSD         c1ov             c1o c1ov      
CCSD=FULL         c1ov                      
CCSD(T)         c1dnf               c1dnf      
CCSD(T)=FULL         c1dnf             c1dnf        
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-pVTZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c2ov
density functional B3LYP c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c2ov
PBEPBE                 c1ov c2ov
Moller Plesset perturbation MP2 c1ov c1ov c1o c1o c1ov c1ov     c1ov c2o

Barriers to internal rotation or inversion


Methods with predefined basis sets

Methods with standard basis sets
6-31G* cc-pVTZ
hartree fock HF s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1
wB97X-D s1c1t1  
6-31G* cc-pVTZ
Moller Plesset perturbation MP2 s1c1t1 s1c1t1
6-31G* cc-pVTZ
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.