return to home page

III.F.2.

Completed calculations for C2O4-2 (oxalate anion)

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 c2ov
PM3 c2ov
composite G1 c2e
G2MP2 c2e
G2 c2e
G3 c2e
G3B3 c2e
G3MP2 c2e
G4 c1e c2e
CBS-Q c2e

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF c2ov c1ov c2o c1ov c2o c2ov c1o c2ov c2ov c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov c2ov c2ov
density functional LSDA c2ov c1ov c2o c1ov c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov   c2ov    
SVWN   c1ov     c1o   c1o                    
BLYP c2ov c1ov c2o c1ov c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov        
B1B95 c2ov c1ov c2o c1ov c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov   c2ov    
B3LYP c2ov c1ov c2o c1ov c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov   c2ov
B3LYPultrafine         c2ov                     c2ov  
B3PW91 c2ov c1ov c2o c1ov c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov        
mPW1PW91 c2ov c1ov c2o c1ov c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov        
M06-2X         c1o                        
PBEPBE c2ov c1ov c2o c1ov c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov        
PBE1PBE         c1o                        
HSEh1PBE         c1o                        
TPSSh         c1o c2ov   c1o c2ov                    
Moller Plesset perturbation MP2 c1ov c2o c1ov c2o c1ov c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov   c2ov    
MP2=FULL c1ov c2o c1ov c2o c1ov c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov        
MP3         c2ov   c1o c2o                    
MP3=FULL         c1o c2ov   c1o c2ov                    
MP4         c2ov                        
B2PLYP         c1o               c1o c2ov        
Configuration interaction CID         c2ov                        
CISD         c2ov                        
Quadratic configuration interaction QCISD   c1ov c2o c1ov c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov        
QCISD(T)         c2ov             c2ov c2ov   c2ov c2o  
Coupled Cluster CCD   c1ov c2o c1ov c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov   c2ov    
CCSD(T)                       c2ov c2o   c2ov    
CCSD(T)=FULL         c2o                        

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 c2ov c2ov
density functional B3LYP c2ov c2ov c2ov c2ov c2ov c2ov
Moller Plesset perturbation MP2 c2ov c2ov c2ov c2ov c2ov c2ov

Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* c2e
Coupled Cluster CCSD// MP2FC/6-31G* c2e
CCSD(T)// MP2FC/6-31G* c2e
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.