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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
PM3 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF ov o o ov ov ov ov ov ov ov   ov ov ov ov o 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  
M06-2X     o               ov            
PBEPBE o o o ov ov ov ov ov ov ov     ov ov ov ov  
PBE1PBE         ov                        
TPSSh         ov   ov     ov       ov      
wB97X-D     ov   o   o   o     o o o   o  
B97D3   o     ov   ov   ov   ov o   o   o ov
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 daug-cc-pVTZ
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   ov                    
MP3=FULL         ov   ov                    
MP4   o     o       o                
B2PLYP                           ov      
B2PLYP=FULL   o     ov   ov                    
B2PLYP=FULLultrafine         ov               ov o   o  
Configuration interaction CID   o o ov ov     ov                  
CISD   o o ov ov     ov                  
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 daug-cc-pVTZ
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         dnf                        
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 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 ov ov ov ov ov ov     ov
density functional B3LYP ov o ov o ov ov     o
PBEPBE                 o
Moller Plesset perturbation MP2 o ov ov o ov 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.