return to home page

III.F.2.

Completed calculations for C8H7N (Indole)

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 ov
PM3 ov
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 aug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
density functional SVWN   ov     ov   ov                
BLYP ov ov ov ov   ov ov ov ov ov   ov ov    
B1B95 ov ov ov ov ov ov ov ov ov     ov ov ov  
B3LYP ov ov ov ov   ov ov ov ov ov ov ov ov ov ov
B3LYPultrafine                             ov
B3PW91 ov ov ov ov   ov ov ov ov ov   ov ov    
mPW1PW91 ov ov ov ov   ov ov ov ov ov   ov ov    
M06-2X         ov                    
PBEPBE ov ov ov ov   ov ov ov ov ov   ov ov    
PBE1PBE         ov                    
HSEh1PBE         ov                    
TPSSh         ov   ov                
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov o ov   ov  
MP2=FULL ov ov ov ov ov ov ov ov ov ov   ov ov    
MP3         ov   o                
MP3=FULL         ov   o                
B2PLYP         ov               ov    
Configuration interaction CID   ov ov ov ov                    
CISD   ov ov ov ov                    
Quadratic configuration interaction QCISD   ov     ov                    
Coupled Cluster CCD   ov     ov                    

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 B1B95 ov ov ov ov ov ov
B3LYP ov ov ov ov ov ov
Moller Plesset perturbation MP2 ov ov ov 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.