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IV.D.1. (XII.C.1.)

Geometry Comparison

Fe(CO)5 (Iron pentacarbonyl)


distance is atom 2 (C) to atom 7 (O)

Experimental bond length is 1.145  Å

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Calculated bond length in Å
Methods with predefined basis sets
composite G3B3 1.133
G4 1.128

Calculated bond length in Å
Methods with standard basis sets
6-31G* 6-31+G** 6-311G* TZVP cc-pVTZ aug-cc-pVTZ
hartree fock HF 1.111   1.104 1.103    
density functional B3LYP 1.147   1.139 1.138    
B3LYPultrafine           1.124
TPSSh 1.137 1.152     1.143  
Moller Plesset perturbation MP2 1.176   1.166 1.165    
MP2=FULL 1.176   1.167 1.166    
MP3   1.130        
MP3=FULL 1.130 1.130        

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.140   1.138   1.132 1.132
density functional B3LYP 1.181   1.178   1.171 1.172
Moller Plesset perturbation MP2 1.229   1.223   1.207 1.214
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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