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III.F.2.

Completed calculations for CH3C6H4CH3 (meta-xylene)

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 G3B3 e
G4 e

Methods with standard basis sets
3-21G 6-31G* 6-31+G** TZVP
hartree fock HF   ov   ov
density functional SVWN ov o ov  
B3LYP       ov
M06-2X   o    
PBE1PBE   o    
HSEh1PBE   ov    
TPSSh   o o  
Moller Plesset perturbation MP2       o
MP3     o  
MP3=FULL   o o  
B2PLYP   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.