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III.F.2.

Completed calculations for CH3OO (methylperoxy radical)

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
PM3 o
composite G1 e
G2MP2 e
G2 e
G3 e
G3MP2 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
ROHF 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   ov
SVWN   ov     ov   ov                      
BLYP ov ov ov ov ov ov ov ov ov ov     ov ov       ov
B1B95             ov                      
B3LYP ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov ov ov
B3LYPultrafine         ov   ov                      
B3PW91 ov 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
HSEh1PBE         ov                          
Moller Plesset perturbation MP2FC ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov   ov
MP2FU ov ov ov ov ov ov ov ov ov ov     ov ov       ov
PMP2         o   o                      
MP4   ov     ov       ov                  
B2PLYP         ov   ov                      
Configuration interaction CID   ov ov ov ov     ov                    
CISD   ov ov ov ov     ov                    
Quadratic configuration interaction QCISD   ov ov ov ov ov ov ov ov ov     ov          
QCISD(T)         ov                          
Coupled Cluster CCD   ov ov ov ov ov ov ov ov ov     ov          
CCSD         ov                          
CCSD(T)         ov                 o       o
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 MP2FC 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 cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* 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     e
MP4// MP2/6-31G*     e     e
Coupled Cluster CCSD// B3LYP/6-31G* e          
CCSD(T)// B3LYP/6-31G* e   e      
CCSD(T)//B3LYP/6-31G(2df,p)     e     e
CCSD// MP2FC/6-31G*       e e  
CCSD(T)// MP2FC/6-31G*       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 s1c1t1
ROHF s1c1t1 s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1 s1c1t1
Moller Plesset perturbation MP2FC 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.