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# Comparison of experiment and theory for rCFe

Species with coordinate rCFe
Species Name
Fe(CO)5 Iron pentacarbonyl
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
composite 5 1.335 5 1.335

rms differences (calculated - experiment) in Å
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 10 0.129 5 0.138 5 0.162 10 0.064 10 0.019 10 0.014 10 2.313 5 0.004 5 1.150 10 1.243 10 0.014 10 1.032 10 0.014 5 1.001 10 1.081 10 1.081 10 1.081 10 1.081 10 1.081 10 1.081 10 1.081 10 1.077 10 1.081 10 1.081 10 1.081 25 0.657 20 0.734 5 0.085 15 0.102 10 0.112 5 0.088 10 0.956 10 1.245 10 1.245

rms differences (calculated - experiment) in Å
CEP-31G CEP-31G* CEP-121G CEP-121G* 5 0.137 5 0.138 5 0.130 5 0.124 5 0.007 5 0.007 5 0.015 5 0.017 10 0.069 10 0.074 10 0.070 10 0.102
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.