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III.F.2.

Completed calculations for CH3CHS (Thioacetaldehyde)

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
G3MP2 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
density functional LSDA ov ov ov ov ov ov ov ov ov ov     ov ov   ov    
SVWN   ov     ov   ov                      
BLYP ov ov   ov ov ov ov ov ov ov     ov ov   ov    
B1B95 ov ov ov ov ov ov ov ov ov ov     ov ov   ov    
B3LYP ov ov   ov ov ov ov ov ov ov ov ov ov ov   ov ov ov
B3LYPultrafine         ov                 ov     ov  
B3PW91 ov   ov ov ov ov ov ov ov ov     ov ov   ov    
mPW1PW91 ov ov ov ov ov ov ov ov ov ov     ov ov   ov    
M06-2X         ov                          
PBEPBE ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov ov  
PBEPBEultrafine         ov                          
PBE1PBE         ov                          
HSEh1PBE         ov                          
TPSSh         ov   ov                      
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov   o
MP2=FULL   ov     ov ov ov ov ov       ov         ov
MP3         ov   o                      
MP3=FULL         ov   ov                      
MP4         ov                          
B2PLYP         ov                 ov        
B2PLYP=FULLultrafine         ov                          
Configuration interaction CID         ov                          
CISD   o     ov o                        
Quadratic configuration interaction QCISD   ov     ov o ov ov         ov          
QCISD(T)         ov                          
Coupled Cluster CCD         ov               ov          
CCSD(T)         ov                          

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 B1B95 ov ov        
B3LYP ov ov ov ov ov ov
Moller Plesset perturbation MP2 ov ov ov ov ov ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* e e e e e
MP2FC// B3LYP/6-31G* e e e e e
MP2FC// MP2FC/6-31G*   e e e e
MP4// HF/6-31G* e e e    
MP4// B3LYP/6-31G*   e e    
MP4// MP2/6-31G*     e    
Coupled Cluster CCSD// HF/6-31G* e e e e  
CCSD(T)// HF/6-31G* e e e e  
CCSD// B3LYP/6-31G* e e e    
CCSD(T)// B3LYP/6-31G* e e e    
CCSD(T)//B3LYP/6-31G(2df,p)     e    
CCSD// MP2FC/6-31G*   e e e e
CCSD(T)// MP2FC/6-31G*   e e e e

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t1
PM3 s1c1t1
molecular mechanics DREIDING s1c1t1

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1 s1c1t1
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1 s1c1t1
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.