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III.F.2.

Completed calculations for SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-)

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 o
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 o o ov ov ov ov ov ov ov ov ov ov ov o
density functional LSDA o o o ov ov ov ov ov ov ov   ov ov ov ov
BLYP ov o o o ov ov ov ov ov ov   ov ov    
B1B95 ov o o ov ov ov o o o ov   o o o o
B3LYP ov o o ov ov ov ov ov ov ov o ov ov ov o
B3LYPultrafine         ov                   ov
B3PW91 o o o ov ov ov ov ov ov ov   ov ov    
mPW1PW91 o o o ov ov ov ov ov ov ov   ov ov ov o
PBEPBE o o o ov ov ov ov ov ov ov   ov ov ov ov
PBE1PBE         ov                    
TPSSh         ov   ov                
Moller Plesset perturbation MP2 ov o o ov ov ov ov ov ov ov o ov ov    
MP2=FULL ov o o ov ov ov ov ov ov ov   ov ov    
MP3         ov   o                
MP3=FULL         ov   ov                
MP4   o     o       o            
B2PLYP                         ov    
Configuration interaction CID   o o ov ov     ov              
CISD   o o ov ov     ov              
Quadratic configuration interaction QCISD   o o ov ov ov o ov ov o   ov      
QCISD(T)         o                    
Coupled Cluster CCD   o o ov ov ov ov ov ov o   ov      
CCSD         ov                    
CCSD(T)         o                    
CCSD(T)=FULL         o                    

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 o ov o ov ov
Moller Plesset perturbation MP2 o ov ov o ov ov

Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* e
Coupled Cluster CCSD// MP2FC/6-31G* e
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.