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III.F.2.

Completed calculations for C3H4O2 (Methyl glyoxal)

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 o
PM3 o
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G4 e
CBS-Q e

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
density functional LSDA o o o o o o o o o o ov o o ov ov
SVWN   o     o o o o o o   o o ov ov
BLYP o o o ov ov ov ov ov ov ov ov ov ov    
B1B95 ov ov ov o o o o o o ov o ov o o o
B3LYP ov o o ov ov ov ov ov ov ov ov ov ov ov ov
B3LYPultrafine         ov             ov ov ov ov
B3PW91 ov o o ov ov ov ov ov ov ov ov ov ov    
mPW1PW91 ov o o ov ov ov ov ov ov ov ov ov ov ov ov
M06-2X ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
PBEPBE o o o ov ov ov ov ov ov ov ov ov ov ov ov
PBEPBEultrafine         ov             ov ov ov ov
PBE1PBE ov o o ov ov ov ov ov ov ov ov ov ov ov ov
HSEh1PBE ov o o ov ov ov ov ov ov ov ov ov ov ov ov
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
MP2=FULL ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
MP3         ov                    
MP4   ov     ov       ov   ov ov ov ov  
MP4=FULL   ov     ov       ov     ov ov ov o
Configuration interaction CID   ov ov ov ov     ov              
CISD   ov ov ov ov     ov              
Quadratic configuration interaction QCISD   ov ov ov ov ov ov ov ov o ov ov ov ov o
QCISD(T)         ov           ov ov ov    
Coupled Cluster CCD   ov ov ov ov ov ov ov ov ov ov ov ov ov ov
CCSD         ov           ov ov      
CCSD=FULL         ov           ov ov o    
CCSD(T)         ov           ov ov      
CCSD(T)=FULL         ov           ov ov ov    

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