return to home page

III.F.2.

Completed calculations for C2Cl6 (hexachloroethane)

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 ov
PM3 ov
composite 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* 6-31G(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  
density functional SVWN   ov     ov   ov              
BLYP ov ov ov ov ov ov ov ov     ov ov    
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov  
B3LYPultrafine                           ov
B3PW91 ov ov ov ov     ov ov     ov ov    
mPW1PW91 ov ov ov ov     ov ov     ov ov    
M06-2X         ov                  
PBEPBE ov                          
PBE1PBE         ov                  
HSEh1PBE         o                  
TPSSh         ov   ov              
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov   ov ov ov ov  
MP2=FULL ov ov ov ov ov ov ov ov     ov ov    
MP3             ov              
MP3=FULL         ov   ov              
MP4 ov ov                        
B2PLYP         ov             ov    
Configuration interaction CID   ov ov ov ov     ov            
CISD ov ov ov ov ov     ov            
Quadratic configuration interaction QCISD ov ov ov ov ov ov ov ov            
QCISD(T)         dnf                  
Coupled Cluster CCD ov ov     ov ov ov o            
CCSD         ov                  
CCSD(T)         dnf                  

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.