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III.F.2.

Completed calculations for NaOCH3 (Sodium methoxide)

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 ov
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 o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
density functional LSDA o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
SVWN   ov     ov ov ov ov ov ov   ov ov ov ov
BLYP o ov ov o o o ov ov ov ov ov ov ov    
B1B95 o ov ov ov ov o ov o ov ov ov ov ov ov  
B3LYP o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
B3LYPultrafine         ov             ov ov ov ov
B3PW91 o ov ov ov ov ov ov ov ov ov ov ov ov    
mPW1PW91 o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
M06-2X o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
PBEPBE o ov ov ov o o ov ov ov ov ov ov ov ov ov
PBEPBEultrafine         ov             ov ov ov ov
PBE1PBE o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
HSEh1PBE o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
TPSSh         ov   ov                
Moller Plesset perturbation MP2 o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
MP2=FULL o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
MP3         ov   o                
MP3=FULL         ov   ov                
MP4   ov     ov       ov   ov ov ov ov ov
MP4=FULL   ov     ov       ov     ov ov ov ov
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 ov ov ov ov ov ov
QCISD(T)         ov           ov 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 ov ov ov
CCSD=FULL         ov           ov ov ov ov ov
CCSD(T)         ov           ov ov ov ov ov
CCSD(T)=FULL         ov           ov 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.