return to home page

III.F.2.

Completed calculations for C6H5O (phenoxy 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
composite G1 e
G2MP2 e
G2 e
G3B3 e
G4 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF         ov           ov        
ROHF ov ov ov ov ov ov ov ov ov ov   ov ov dnf ov
density functional SVWN   ov     ov   ov                
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
B3LYPultrafine         ov                   ov
M06-2X         ov                    
PBE1PBE         ov                    
HSEh1PBE         ov                    
TPSSh         ov   ov                
Moller Plesset perturbation MP2                     o        
MP3         ov   o                
MP3=FULL         ov                    
B2PLYP         ov               ov    
Coupled Cluster CCD   ov ov ov ov ov ov ov       ov      

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B3LYP ov ov ov ov ov ov
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.