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III.F.2.

Completed calculations for CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-)

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
composite G3 c1e
G3B3 c1e
G3MP2 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1o c1ov c1ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov  
SVWN   c2ov     c2ov   c2ov                  
BLYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov  
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov  
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov  
B3LYPultrafine         c1ov   c1ov             c1ov   c1ov
B3PW91 c1ov c1ov c1o c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov  
mPW1PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov  
M06-2X         c2ov                      
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov  
PBEPBEultrafine         c1ov                      
PBE1PBE         c2ov                      
TPSSh         c1ov   c1ov                  
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c2ov c1ov c1o    
MP2=FULL         c1ov c1ov c1ov c1ov c1ov              
MP3         c1ov   c1o                  
MP3=FULL         c1ov   c1ov                  
B2PLYP         c2ov                 c1ov    
B2PLYP=FULLultrafine         c1o                      
Configuration interaction CID         c1ov                      
CISD         c1ov                      
Quadratic configuration interaction QCISD   c1o       c1ov c1ov   c1ov              
Coupled Cluster CCD         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 B1B95 c1ov c1ov        
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov

Single point energy calculations (select basis sets)
cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* c1e  
MP2FC// B3LYP/6-31G* c1e  
MP2FC// MP2FC/6-31G* c1e c1e
MP4// HF/6-31G* c1e  
Coupled Cluster CCSD// HF/6-31G* c1e  
CCSD(T)// HF/6-31G* c1e  
CCSD// MP2FC/6-31G*   c1e
CCSD(T)// MP2FC/6-31G*   c1e
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.