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III.F.2.

Completed calculations for CH3C6H4CH3 (paraxylene)

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 c2ov
PM3 c2ov
composite G3 c2e
G3B3 c1e
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ
hartree fock HF         c1o           c1o c2ov      
density functional SVWN   c1o     c1o   c1o              
BLYP c2ov c1ov c1ov c2ov c2ov c2ov c1ov c2ov c2ov c2ov   c3ov c2ov c3ov
B3LYP c3ov c1ov c2ov c2ov c2ov c2ov c2o c2o c2ov   c1o c2ov c2ov c2o c3ov
B3PW91 c2ov c1ov c2ov c2ov c2ov c2ov c1o c1o c2ov c2ov   c3ov c5o c3ov
mPW1PW91 c2ov c2o     c2ov c2ov c2o   c2ov c2ov   c2o c2o c2o
M06-2X         c1o                  
PBE1PBE         c1o                  
HSEh1PBE         c1o                  
TPSSh         c1o   c1o              
Moller Plesset perturbation MP2                     c1o c2o      
MP3             c1o              
MP3=FULL         c1ov                  
B2PLYP         c1o               c1o  
Configuration interaction CID         c2o                  
CISD         c2o                  
Quadratic configuration interaction QCISD(T)         c2ov       c2o          

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B3LYP c3ov c3ov c2ov c2ov c2ov c2ov
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.