return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Resources > Info on Results > Calculations Done > One molecule

Completed calculations for C3H8O2 (Methane, dimethoxy-)

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 c2o
PM3 c1ov c2ov
composite G1 c1e c2e
G2MP2 c1e c2e
G2 c1e c2e
G3 c2e
G3B3 c1e c2e
G3MP2 c2e
G4 c1e c2e
CBS-Q c2e

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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov
density functional BLYP c2ov c1ov c2ov c2ov c2ov c1ov c2ov c1ov c2ov c2ov c1ov c1ov     c2ov c2ov c1ov   c2ov  
B1B95 c2ov c2ov c2ov c2ov c1ov c2ov c2ov c2ov c2ov c2ov c2ov     c2ov c2ov c2ov   c2ov  
B3LYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c1ov   c1ov c2ov c1ov  
B3LYPultrafine         c1ov c2ov                     c1ov    
B3PW91 c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov     c1ov c2ov c1ov c2ov c1ov   c1ov c2ov  
mPW1PW91 c2ov c1ov c2ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov     c1ov   c1ov      
M06-2X     c1ov c2ov   c2ov           c2ov              
PBEPBE c2ov c2ov     c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov     c1ov  
PBEPBEultrafine         c1ov c2ov                          
PBE1PBE         c2ov                          
HSEh1PBE   c2ov     c2ov   c2ov             c2ov        
TPSSh         c1ov c2ov   c1ov c2ov     c1ov c2ov       c1ov c2ov        
wB97X-D     c1ov c2ov   c1ov c2ov   c1ov c2ov   c1ov c2ov     c1ov c2ov c1ov c2ov c1ov c2o   c1ov c2o    
B97D3   c1ov c2ov     c1ov c2ov   c1ov c2ov   c1ov c2ov   c1ov c2ov c1ov c2ov   c1ov c2ov   c1ov c2ov   c2ov
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov   c2ov c1ov c2ov c1ov        
MP2=FULL         c1ov c2ov c1ov c1ov c2ov c1ov c1ov                  
MP3         c1ov   c1o c2o                      
MP3=FULL         c1ov c2ov   c1ov c2ov                      
B2PLYP         c2ov                 c1ov c2ov        
B2PLYP=FULLultrafine         c1ov c2ov               c2ov c2ov   c2ov    
Configuration interaction CID         c2ov                          
CISD         c2ov                          
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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   c2ov     c1ov                          
Coupled Cluster CCD         c1ov c2ov                          
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 cc-pV(T+d)Z 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 c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c2ov
density functional B1B95 c2ov                
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c2ov
PBEPBE                 c1ov c2ov
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c2ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* c1e c1e c1e     c1e
MP2FC// MP2FC/6-31G*       c2e c2e  
Coupled Cluster CCSD(T)// HF/6-31G*   c1e        
CCSD// MP2FC/6-31G*         c2e  
CCSD(T)// MP2FC/6-31G* c2e       c2e  
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.