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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
composite G1 e
G2MP2 e
G3MP2 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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
density functional BLYP   ov ov ov ov ov 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 ov   ov ov   ov ov
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov o ov ov
B3LYPultrafine   ov     ov ov ov ov   ov ov ov ov ov   ov ov   ov ov
B3PW91 ov               ov ov ov ov       ov ov   ov ov
mPW1PW91 ov ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov ov
M06-2X ov ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov ov
PBEPBE ov ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov ov
PBEPBEultrafine   ov     ov ov ov ov   ov ov ov ov ov   ov ov   ov ov
PBE1PBE ov ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov ov
HSEh1PBE ov ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov ov
TPSSh ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
wB97X-D ov ov ov ov ov ov ov ov ov ov ov ov ov ov o ov ov o ov ov
B97D3 ov ov ov ov ov ov ov ov ov ov ov ov ov ov o ov ov o ov ov
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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov o ov ov
MP2=FULL ov ov ov ov ov ov ov ov ov ov ov ov ov ov o ov ov o ov ov
B2PLYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov ov
B2PLYP=FULL ov ov ov ov ov ov ov ov ov ov o ov ov ov   ov ov   ov ov
B2PLYP=FULLultrafine ov ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov ov
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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF   ov ov ov ov ov     ov
density functional BLYP                 ov
B1B95                 ov
B3LYP ov ov ov ov ov ov     ov
B3LYPultrafine                 ov
B3PW91                 ov
mPW1PW91                 ov
M06-2X                 ov
PBEPBE                 ov
PBEPBEultrafine                 ov
PBE1PBE                 ov
HSEh1PBE                 ov
TPSSh                 ov
wB97X-D ov ov ov ov ov ov     ov
B97D3                 ov
Moller Plesset perturbation MP2 ov ov ov ov ov ov     ov
MP2=FULL                 ov
B2PLYP                 ov
B2PLYP=FULL                 ov
B2PLYP=FULLultrafine                 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
3-21G 6-31G* 6-31+G** cc-pVTZ
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.