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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

rms differences (calculated - experiment) in Å
Methods with standard basis sets
3-21G* 6-31G* 6-31+G** 6-311G* 6-311+G(3df,2p) TZVP Def2TZVPP 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   5 0.004    
M06-2X 10 1.622              
PBEPBE             10 1.081  
TPSSh     10 0.014         10 0.014
B97D3         10 0.014      
3-21G* 6-31G* 6-31+G** 6-311G* 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVTZ
Moller Plesset perturbation MP2   15 0.097   10 0.110   5 0.085 10 1.081  
MP2=FULL   15 0.102   10 0.112   5 0.088    
MP3     5 0.206          
3-21G* 6-31G* 6-31+G** 6-311G* 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.