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III.F.2.

Completed calculations for Fe(C5H5)2 (ferrocene)

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 G3B3 c1e c2e

Methods with standard basis sets
6-31G* 6-31+G** TZVP cc-pVTZ
hartree fock HF c1o c2ov   c1o  
density functional B3LYP     c1o  
PBE1PBE c1o      
TPSSh c1o c2o c1ov c2o    
Moller Plesset perturbation MP2     c1ov  
MP3   c1o c2o    
MP3=FULL c1o c2o c1ov c2o    
B2PLYP       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.