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III.F.2.

Completed calculations for C5H5 (cyclopentadienyl radical)

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 c2o
PM3 c2o
composite G1 c2e
G2MP2 c2e
G2 c2e
G3 c2e
G3B3 c1e c2e
G4 c2e
CBS-Q c2e

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 c2ov c2ov c2ov c2ov c1o c2ov c2ov c2o c2o c2o c2o c1ov c2o c2o c2o c2o
ROHF   c2ov c2ov c2o c2ov c2ov c2o c2o c2o   c2o c2o c2o c2o
density functional LSDA c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o
SVWN   c1ov c2o     c1ov c2o c2o c1ov c2o c2o c2o c2o   c2o c2o c2o
BLYP c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o  
B1B95 c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o
B3LYP c2o c2ov c2ov c2o c2o c2o c2o c2ov c2ov c2o c1ov c2ov c2o c2o c2o
B3LYPultrafine         c2o             c2o c2o c2o
B3PW91 c2o c2ov c2ov c2o c2o c2o c2o c2o c2o c2o c2ov c2o c2ov  
mPW1PW91 c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o c2ov c2o c2ov c2o
M06-2X c2o c2o c2o c2o c1ov c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o
PBEPBE c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o
PBEPBEultrafine         c2o             c2o c2o c2o
PBE1PBE c2o c2o c2o c2o c1ov c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o
HSEh1PBE c2o c2ov c2ov c2o c1ov c2ov c2ov c2ov c2o c2o c2ov c2o c2ov c2ov c2ov
TPSSh         c1ov c2ov   c1ov c2o              
Moller Plesset perturbation MP2 c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c1o c2o c2o c2ov c2ov
MP2=FULL c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2o c2ov c2o
ROMP2 c2o c2o c2o c2o c2o c2o c2ov c2o c2o c2o c2o c2o c2ov c2o
MP3         c2ov   c1o              
MP3=FULL         c1o   c1o              
MP4   c2ov     c2o       c2o          
MP4=FULL   c2ov     c2o                  
B2PLYP         c1o                  
Configuration interaction CID   c2ov c2ov c2o c2ov     c2o            
CISD   c2ov c2ov c2ov c2ov     c2ov            
Quadratic configuration interaction QCISD   c2ov c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2o c2ov c2ov c2ov
QCISD(T)         c2o           c2o c2o c2o c2o
Coupled Cluster CCD   c2ov c2ov c2ov c2ov c2o c2ov c2ov c2ov c2ov c2ov c2ov c2o c2o
CCSD         c2ov           c2ov c2o c2o c2ov
CCSD=FULL         c2o           c2ov c2ov c2o c2ov
CCSD(T)         c2o           c2o c2o c2o c2o
CCSD(T)=FULL         c2o           c2o c2o c2o  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c2o c2o c2ov c2o c2ov c2ov
density functional B3LYP c2o c2o c2o c2o c2ov c2ov
Moller Plesset perturbation MP2 c2ov c2ov c2ov c2ov c2ov c2ov
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.