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III.F.2.

Completed calculations for Fe(CO)5 (Iron pentacarbonyl)

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 c2e
G4 c2e

Methods with standard basis sets
6-31G* 6-31+G** 6-311G* TZVP aug-cc-pVTZ
hartree fock HF c1ov c2o   c1o c2ov c1o c2ov  
density functional B3LYP c1o c2ov   c1o c2ov c1o c2ov  
B3LYPultrafine         c1o
TPSSh c1o c2ov c1o c2ov      
Moller Plesset perturbation MP2 c1o c2ov   c1o c2ov c2ov  
MP2=FULL c1o c2ov   c1o c2ov c2ov  
MP3   c1o c2o      
MP3=FULL c1o c2o c1o c2o      
Coupled Cluster CCSD(T)       c1o c2o  
CCSD(T)=FULL       c1o c2o  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c2o   c1ov c2o   c1o c2ov c1ov c2o
density functional B3LYP c1o c2ov   c1o c2ov   c1o c2ov c1o c2ov
Moller Plesset perturbation MP2 c1o c2ov   c1o c2ov   c1o c2ov c1o 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.