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III.F.2.

Completed calculations for C5H12S (1-Propanethiol, 2,2-dimethyl-)

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 G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e
G3MP2 c1e
G4 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 c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
density functional LSDA   c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov       c2ov c2ov  
SVWN   c1o     c1o   c1o                  
BLYP c1ov c1ov   c1ov c1ov c1ov c1ov   c2ov c2ov     c1ov c1ov c1ov  
B1B95 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov     c2ov c2ov c2ov  
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c2ov c1ov c2ov c1ov c2o  
B3LYPultrafine         c1ov                     c1ov
B3PW91 c1ov c1ov c1ov c1ov c1ov c1ov c2ov c1ov c2ov       c1ov c1ov c2ov  
mPW1PW91 c1ov c1ov c2ov c2ov c1ov c1ov c1ov c1ov c2ov c2ov     c1ov c2ov c2ov  
M06-2X         c1o                      
PBEPBE c1ov c2ov c2ov c2ov c2o c2ov c2ov c2ov c2ov c2o c2ov   c2ov c2ov c2ov  
PBEPBEultrafine         c2ov                      
PBE1PBE         c1o                      
HSEh1PBE         c1o                      
TPSSh         c1o   c1o                  
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c2ov c1ov c2ov c1ov c1ov c1ov   c1o c1ov c1ov    
MP2=FULL         c1ov     c1ov c1ov              
MP3         c1ov   c1o                  
MP3=FULL         c1ov   c1o                  
B2PLYP         c1ov                 c1ov    
B2PLYP=FULLultrafine         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 cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* c1e c1e    
MP2FC// B3LYP/6-31G* c1e      
MP2FC// MP2FC/6-31G*     c1e c1e
Coupled Cluster 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.