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III.F.2.

Completed calculations for C3F8 (perfluoropropane)

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 c1o
PM3 c1ov
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e
G4 c1e
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF c1o c1o c1o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
density functional LSDA c1o c1o c1o c1o c1o c1o c1ov c1o c1o c1o   c1o c1ov c1ov  
SVWN   c1o     c1o   c1ov                
BLYP c1ov c1o c1o c1ov c1o c1o c1ov c1o c1o c1ov   c1o c1ov    
B1B95 c1ov c1o c1o c1o c1o c1o c1ov c1o c1o c1o   c1o c1ov c1ov  
B3LYP c1ov c1o c1o c1ov c1o c1o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
B3LYPultrafine         c1ov                   c1ov
B3PW91 c1ov c1o c1o c1ov c1o c1o c1ov c1ov c1ov c1ov   c1o c1ov    
mPW1PW91 c1ov c1o c1o c1ov c1o c2ov c1o c1ov c1o c1o c1ov   c1o c1ov    
M06-2X         c1ov                    
PBEPBE c1ov c1o c1o c1ov c1o c1o c1ov c1o c1o c1o   c1o c1ov    
PBE1PBE         c1o                    
TPSSh         c1o   c1o                
Moller Plesset perturbation MP2 c1o c1o c1o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
MP2=FULL c1o c1o c1o c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov  
MP3         c1ov   c1o                
MP3=FULL         c1ov   c1ov                
MP4         c1o                    
B2PLYP         c1ov               c1ov    
Quadratic configuration interaction QCISD   c1o c1o c1ov c1ov c1ov c1ov c1ov       c1o      
Coupled Cluster CCD   c1o c1o c1ov c1ov c1ov c1ov c1ov       c1ov      

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov
density functional B3LYP c1o c1ov c1o c1ov c1o c1o
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov
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.