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III.F.2.

Completed calculations for C12H10N2 (azobenzene)

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 o
PM3 o
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G4 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 aug-cc-pVDZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov
density functional LSDA ov ov ov ov ov ov ov ov ov ov ov ov ov o
SVWN   ov     ov ov ov ov ov ov   ov ov o
BLYP ov ov ov ov ov ov ov ov ov ov ov ov ov  
B1B95 ov ov ov ov ov ov ov ov ov ov ov ov ov o
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov o
B3LYPultrafine         ov             ov ov  
B3PW91 ov ov ov ov ov ov ov ov ov ov ov ov ov  
mPW1PW91 ov ov ov ov ov ov ov ov ov ov   ov ov o
M06-2X ov ov ov ov ov ov ov ov ov ov   ov ov o
PBEPBE ov ov ov ov ov ov ov ov ov ov   ov ov  
PBEPBEultrafine         ov             ov ov  
PBE1PBE ov ov ov ov ov ov ov ov ov ov   ov ov o
HSEh1PBE ov ov ov ov ov ov ov ov ov ov   ov ov o
TPSSh   ov ov ov ov ov ov ov       ov ov o
Moller Plesset perturbation MP2 ov ov ov ov ov ov o o o ov o ov ov ov
MP2=FULL ov ov ov ov ov ov o ov o ov o ov ov o
MP3         ov   o              
MP3=FULL         ov   o              
B2PLYP ov ov ov ov ov ov o ov ov ov o ov ov o
B2PLYP=FULL ov ov ov ov ov ov o ov ov ov o ov ov  
Configuration interaction CID   ov ov ov ov     ov            
CISD   ov ov ov ov     o            
Quadratic configuration interaction QCISD   ov     ov ov o   o o o     o
Coupled Cluster CCD     ov o ov     ov o o        
CCSD         ov           o o    
CCSD=FULL         o           o o o  

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