Completed calculations for C_{3}H_{6}O_{2} (1,3Dioxolane)
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
semiempirical 
AM1 
c1o 
PM3 
c2ov 
composite 
G1 
c1e 
G2MP2 
c1e 
G2 
c1e 
G3 
c1e 
G3B3 
c1e 
G3MP2 
c1e 
G4 
c1e 
CBSQ 
c1e 
Methods with standard basis sets


STO3G 
321G 
321G* 
631G 
631G* 
631G** 
631+G** 
6311G* 
6311G** 
631G(2df,p) 
6311+G(3df,2p) 
TZVP 
ccpVDZ 
ccpVTZ 
augccpVDZ 
augccpVTZ 
ccpV(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 
M062X 




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)


CEP31G 
CEP31G* 
CEP121G 
CEP121G* 
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)


ccpVDZ 
ccpVTZ 
augccpVDZ 
augccpVTZ 
ccpV(T+d)Z 
Moller Plesset perturbation 
MP2FC// HF/631G* 
c1e 
c1e 


c1e 
MP2FC// B3LYP/631G* 
c1e 




MP2FC// MP2FC/631G* 
c1e 

c1e 
c1e 

MP4// HF/631G* 
c1e 




Coupled Cluster 
CCSD// HF/631G* 
c1e 




CCSD(T)// HF/631G* 
c1e 




CCSD// MP2FC/631G* 



c1e 

CCSD(T)// MP2FC/631G* 



c1e 

For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (321G, 321G*, 631G, ...) see the
glossary in section I.C.
Predefined means the basis set used is determined by the method.