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III.F.2.

Completed calculations for CH3SOCH3 (Dimethyl sulfoxide)

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF ov ov o 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 o o o ov ov ov o ov ov     ov ov ov  
B1B95 ov ov ov ov ov ov ov ov ov ov     ov ov ov  
B3LYP ov ov o o ov ov o ov ov ov ov ov o ov ov ov
B3LYPultrafine         ov   ov             ov   ov
B3PW91 ov o o o ov ov o ov ov ov     o 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 o ov ov ov ov ov ov ov   ov o ov ov  
MP2=FULL   ov     ov ov ov ov ov       ov ov    
MP3         ov   ov                  
MP3=FULL         ov   ov                  
B2PLYP         ov                 ov    
B2PLYP=FULLultrafine         ov                      
Configuration interaction CID         ov                      
CISD         ov                      
Quadratic configuration interaction QCISD   ov     ov     ov                
Coupled Cluster CCD         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

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  
MP2FC// B3LYP/6-31G* 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    
CCSD(T)// HF/6-31G*   e e    
CCSD// B3LYP/6-31G* e e      
CCSD(T)// B3LYP/6-31G* e e      
CCSD(T)//B3LYP/6-31G(2df,p)     e    
CCSD// MP2FC/6-31G*     e e e
CCSD(T)// MP2FC/6-31G*     e e e

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t1
PM3 s1c1t1

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