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III.F.2.

Completed calculations for C24H12 (Coronene)

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 G3 e
G3B3 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF ov ov     ov       ov ov       ov o o
density functional LSDA ov ov ov ov ov ov o ov ov ov ov ov ov   o o
SVWN   ov     ov ov o ov ov ov   ov ov   o o
BLYP ov ov ov ov ov ov ov ov ov ov ov ov ov      
B1B95 ov ov ov ov ov ov o ov ov ov ov ov ov   o o
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov o o
mPW1PW91 ov ov ov ov ov ov o ov ov ov ov ov ov   o o
PBEPBE ov ov ov ov ov ov o ov ov ov ov ov ov   o o
PBE1PBE ov ov ov ov ov ov o ov ov ov ov ov ov   o o
Moller Plesset perturbation MP2         o         o            
MP2=FULL         o         o            
MP3         o                      
B2PLYP         o         o            
Configuration interaction CID         o                      

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF ov ov o ov ov ov
density functional B3LYP ov ov ov ov ov ov
Moller Plesset perturbation MP2 o o o o o o
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.