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III.F.2.

Completed calculations for C14H10 (Anthracene)

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 c1ov
PM3 c1ov
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e
G3MP2 c1e
G4 c1e

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* TZVP cc-pVDZ cc-pVTZ
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov
SVWN   c1ov     c1ov   c1ov        
BLYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
B3LYPultrafine         c1ov            
B3PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov
mPW1PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1o
M06-2X         c1ov            
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov
PBE1PBE         c1ov            
HSEh1PBE         c1ov            
TPSSh         c1ov   c1ov        
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1o c1o c2ov c1o c1o c2ov c1o c1o c1ov c1o
MP2=FULL c1ov c1ov c1ov c1o c1o c2ov c1o c1o c2ov c1o   c1ov c1o
MP3         c1o   c1o        
MP3=FULL         c1ov   c1o        
B2PLYP         c1ov           c1ov
Configuration interaction CID         c1o            
CISD         c1o            
Quadratic configuration interaction QCISD         c1o            
Coupled Cluster CCD         c1o            

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov
density functional B3LYP c1ov c1ov c1ov c1ov c1ov c1ov
Moller Plesset perturbation MP2 c1o c2o c1ov c1o c1o c1ov c1ov
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.