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III.F.2.

Completed calculations for C3H6O2 (1,3-Dioxolane)

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
G2 c1e
G3 c1e
G3B3 c1e
G3MP2 c1e
G4 c1e
CBS-Q 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 c3ov c3ov c1ov c1ov c1ov c1ov c1ov c3ov c3ov c3ov c3ov c3ov c1o c3ov c3ov c3ov c3ov c3ov c3ov
density functional LSDA c3ov c1ov c1ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov     c3ov c3ov c3ov   c3ov
SVWN   c1ov     c1o   c1o                    
BLYP c3ov c1ov c1ov c1ov c1ov c1ov c3ov c3ov c3ov c3ov     c3ov c3ov c3ov   c3ov
B1B95 c3ov c3ov c1ov c3ov   c3ov c3ov c3ov c3ov c3ov     c3ov c3ov c3ov   c3ov
B3LYP c3ov c1ov c1ov c1ov c1ov c3ov c3ov c3ov c3ov   c3ov c1o c3ov c3ov c3ov c3ov   c3ov
B3LYPultrafine         c1ov                 c1o   c1o  
B3PW91 c3ov c1ov c1ov c1ov c3ov c3ov c3ov c3ov c3ov c3ov     c3ov c3ov c3ov   c3ov
mPW1PW91 c3ov c1ov c3ov c1ov c3ov c3ov c3ov c3ov c3ov c3ov     c3ov c3ov c3ov   c3ov
M06-2X         c1o                        
PBEPBE c3ov c3ov c1ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov   c3ov c3ov c3ov   c3ov
PBEPBEultrafine         c1ov c3ov                        
PBE1PBE         c1o                        
HSEh1PBE         c1o                        
TPSSh         c1ov   c1o                    
Moller Plesset perturbation MP2 c3ov c1ov c1ov c1ov c3ov c1ov c3o c3ov c3ov c3ov   c1o c3ov c3ov c3ov c3ov   c3ov
MP2=FULL   c1ov c1ov c1ov c1ov c3ov c3ov c3ov c3ov       c3ov c3ov     c3ov
MP3         c1ov   c1o                    
MP3=FULL         c1o   c1o                    
B2PLYP         c1ov                 c1o      
B2PLYP=FULLultrafine         c1ov                        
Configuration interaction CID         c1ov                        
CISD         c1ov                        
Quadratic configuration interaction QCISD   c1ov c1ov c1ov c1ov c1ov   c3ov         c3ov        
Coupled Cluster CCD   c1ov c1ov c1ov c1ov c3ov             c3o        

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c3ov c1ov c3ov c1ov c1ov
density functional B1B95 c3ov c3ov        
B3LYP c3ov c2ov c1ov c3ov c3ov c3ov
Moller Plesset perturbation MP2 c1ov c3ov c1ov c3ov c1ov c1ov

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  
MP4// HF/6-31G* c1e        
Coupled Cluster CCSD// HF/6-31G* c1e        
CCSD(T)// HF/6-31G* c1e        
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.