Completed calculations for CH_{3}C_{6}H_{4}CH_{3} (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
semiempirical 
AM1 
c2ov 
PM3 
c2ov 
composite 
G3 
c2e 
G3B3 
c1e 
CBSQ 
c2e 
Methods with standard basis sets


STO3G 
321G 
321G* 
631G 
631G* 
631G** 
631+G** 
6311G* 
6311G** 
631G(2df,p) 
TZVP 
ccpVDZ 
ccpVTZ 
augccpVDZ 
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 
M062X 




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)


CEP31G 
CEP31G* 
CEP121G 
CEP121G* 
LANL2DZ 
SDD 
density functional 
B3LYP 
c3ov 
c3ov 
c2ov 
c2ov 
c2ov 
c2ov 
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (321G, 321G*, 631G, ...) see the
glossary in section I.C.
Predefined means the basis set used is determined by the method.