National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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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
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     c1ov c2o   c1o c2ov     c1o c2ov      
density functional BLYP     c1o c2ov                
B3LYP     c1o c2ov   c1o c2ov   c1o c2o c1o c2ov      
B3LYPultrafine                     c1o
TPSSh     c1o c2ov c1o c2ov     c1o c2o     c1o c2ov  
wB97X-D   c1o c1o c2o c1o c2o   c1o c2o   c1o c2o c1o c2o c1o c2o c1o c2o
B97D3 c1o c2o   c1o c2o c1o c2o   c1o c2o         c1o c2o
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     c1o c2o   c1o c2o     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      
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ

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.