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III.F.2.

Completed calculations for CH3OOCH3 (dimethylperoxide)

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
PM3 c1o
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e
G3MP2 c1e
G4 c1e
CBS-Q 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c2ov c1ov c1ov c1ov c1ov c1ov
density functional LSDA c1ov c1o c2ov c1o c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov  
SVWN   c1o     c1ov   c1ov                
BLYP c1o c2ov c1o c1o c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1o c2ov c1ov    
B1B95 c1ov c1o c2ov c1o c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov  
B3LYP c1ov c1o c2ov c1o c2ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c2ov c1ov c1ov c1o
B3LYPultrafine                             c1ov
B3PW91 c1ov c1o c2ov c1o c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1o c2ov c1ov    
mPW1PW91 c1ov c1o c1o c1ov c1ov c1ov c1ov c1ov c1ov c1o   c1o c1ov    
M06-2X         c1o                    
PBEPBE c1o c2ov c1o c2ov c1o c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1o c2ov c1ov    
PBEPBEultrafine         c1o c2ov                    
PBE1PBE         c1ov                    
HSEh1PBE         c1ov                    
TPSSh         c1ov   c1ov                
Moller Plesset perturbation MP2 c1ov c1o c2ov c1o c2ov c1ov c1ov c1ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1ov   c1o
MP2=FULL c1ov c1o c2ov c1o c2ov c1ov c1ov c1ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1ov    
MP3         c1ov   c1o                
MP3=FULL         c1ov   c1o                
MP4   c1o     c1o       c1o            
B2PLYP         c1ov               c1ov    
Configuration interaction CID   c1ov c1ov c1ov c1ov     c1o c2ov              
CISD   c1o c2ov c1o c2ov c1ov c1ov     c1o c2ov              
Quadratic configuration interaction QCISD   c1o c2ov c1o c2ov c1ov c1ov c1o c2ov c1o c2ov c1o c2ov       c1o c2ov      
QCISD(T)         c1o c2ov                    
Coupled Cluster CCD   c1o c2ov c1o c2ov c1ov c1ov c1ov c1o c2ov c1o c2ov       c1o c2ov      
CCSD         c1ov                    
CCSD(T)         c1o c2ov             c1o c2ov c1o c2o    

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 B3LYP c1ov c1ov c1ov c1ov c1ov c1ov
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov

Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* c1e
Coupled Cluster CCSD// MP2FC/6-31G* c1e
CCSD(T)// MP2FC/6-31G* c1e

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**
hartree fock HF s1c1t1 s1c1t1 s1c1t1
density functional B1B95 s1c1t1 s1c1t1  
B3LYP s1c1t1 s1c1t1 s1c1t1
Moller Plesset perturbation MP2 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.