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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
Methods with predefined basis sets
composite G3B3 5 1.335
G4 5 1.335

rms differences (calculated - experiment) in Å
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     10 0.129   5 0.138     5 0.162      
density functional BLYP     10 0.064                
B3LYP     10 0.019   10 0.014   10 2.313 5 0.004      
B3LYPultrafine                     5 1.150
TPSSh     10 1.243 10 0.014     10 1.032     10 0.014  
wB97X-D   5 1.001 10 1.081 10 1.081   10 1.081   10 1.081 10 1.081 10 1.081 10 1.081
B97D3 10 1.077   10 1.081     10 1.081         10 1.081
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     25 0.657   20 0.734     5 0.085      
MP2=FULL     15 0.102   10 0.112     5 0.088      
MP3       10 0.956              
MP3=FULL     10 1.245 10 1.245              
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

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 5 0.137   5 0.138   5 0.130 5 0.124
density functional B3LYP 5 0.007   5 0.007   5 0.015 5 0.017
Moller Plesset perturbation MP2 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.