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III.F.2.

Completed calculations for C2H4O3 (trioxolane124)

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
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 SVWN   ov     ov   ov                
BLYP ov ov ov ov   ov ov ov ov ov   ov ov    
B1B95 ov ov ov ov ov ov ov ov ov     ov ov    
B3LYP ov ov ov ov   ov ov ov ov ov ov ov ov ov ov
B3PW91 ov ov ov ov   ov ov ov ov ov   ov ov    
mPW1PW91 ov ov ov ov   ov ov ov ov ov   ov ov    
M06-2X         ov                    
PBEPBE ov ov ov ov   ov ov ov ov ov   ov ov    
PBE1PBE         ov                    
HSEh1PBE         ov                    
TPSSh         ov   ov                
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov ov ov   ov o
MP2=FULL ov ov ov ov ov ov ov ov ov ov   ov ov    
MP3         ov   o                
MP3=FULL         ov   ov                
B2PLYP         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      
Coupled Cluster CCD ov ov ov ov ov ov ov ov ov ov   ov      
CCSD                 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.