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III.F.2.

Completed calculations for C5H10O (2-Pentanone)

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 c2ov
composite G1 c1e
G2MP2 c1e
G3B3 c1e
G3MP2 c1e
G4 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     c2ov   c1ov c2ov       c2ov c2ov c2ov c1o c2ov c2ov   c2o c1ov  
density functional LSDA c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov     c2ov c2ov c2ov   c2ov
SVWN   c1o     c1o   c1o                    
BLYP   c2ov   c2o c2ov c2ov     c2ov       c2ov c2ov     c2ov
B1B95 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov     c2ov c2ov c2ov   c2ov
B3LYP   c2ov c2ov     c2ov   c2ov c2ov     c1o c2ov c2ov c2ov c2ov   c2ov
B3LYPultrafine         c2ov                     c1o  
B3PW91 c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov       c2ov c2ov c2ov   c2ov
mPW1PW91 c2ov   c2ov           c2ov         c2ov     c2ov
M06-2X         c1ov                        
PBEPBE c2ov   c2ov c2ov         c2ov c2ov         c2ov    
PBE1PBE         c1o                        
HSEh1PBE         c1o                        
TPSSh         c1o   c1o                    
Moller Plesset perturbation MP2 c2ov       c2ov       c2ov     c1o c2ov c1ov c2ov     c2ov
MP2=FULL                 c2ov                
MP3         c1ov   c1o                    
MP3=FULL         c1ov   c1o                    
B2PLYP         c1o                 c1o      

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c2ov c2ov c2ov     c2ov
density functional B1B95 c2ov c2ov        
B3LYP c2ov c2ov c2ov   c2ov c2ov
Moller Plesset perturbation MP2 c2ov c2ov c2ov      

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* c1e c1e     c1e
MP2FC// B3LYP/6-31G* c1e        
MP2FC// MP2FC/6-31G* c1e   c1e c1e  
Coupled Cluster CCSD// MP2FC/6-31G*       c1e  
CCSD(T)// MP2FC/6-31G*       c1e  
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.