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Completed calculations for CF2ClCFCl2 (Ethane, 1,1,2-trichloro-1,2,2-trifluoro-)

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 PM3 c1o
composite G3 c1e
G3B3 c1e
G4 c1e c2e
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-pVTZ daug-cc-pVTZ
hartree fock HF c1ov c1ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov
density functional BLYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov    
B1B95 c1ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov    
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov  
B3LYPultrafine                             c1ov  
mPW1PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov    
M06-2X     c1ov               c1ov          
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov    
PBEPBEultrafine         c1ov                      
PBE1PBE         c1ov                      
TPSSh         c1ov c2ov   c1ov c2ov     c1ov       c1ov c2ov    
wB97X-D     c1ov   c1ov   c1ov   c1ov     c1ov c1ov c1ov c1ov  
B97D3   c1ov     c1ov   c1ov   c1ov   c1ov c1ov   c1ov c1ov c1ov
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-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov    
MP2=FULL c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov    
MP3         c1ov   c1o c2o                  
MP3=FULL         c1ov c2ov   c1ov c2ov                  
MP4   c1ov     c1o       c1dnf              
B2PLYP                           c1ov c2ov    
B2PLYP=FULLultrafine         c1ov               c1ov c1ov c1o  
Configuration interaction CID   c1ov     c1ov     c1o                
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-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov         c1ov      
QCISD(T)         c1dnf                      
Coupled Cluster CCD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov         c1ov      
CCSD(T)         c1dnf               c1dnf      
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-pVTZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov     c1ov
density functional B3LYP c1ov c1ov c1ov c1ov c1ov c1ov     c1ov
PBEPBE                 c1ov
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov     c1ov

Barriers to internal rotation or inversion


Methods with predefined basis sets

Methods with standard basis sets
6-31G*
hartree fock HF s1c1t1
6-31G*
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.