return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles

Geometry Comparison

Fe(CO)5 (Iron pentacarbonyl)


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

Experimental bond length is 1.145  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets

Calculated bond length in Å
Methods with standard basis sets
6-31G* 6-31+G** 6-311G* 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ daug-cc-pVTZ
hartree fock HF 1.111   1.104   1.103      
density functional BLYP 1.139              
B3LYP 1.147   1.139   1.138      
M06-2X       1.126        
TPSSh   dnf         1.143  
B97D3       1.147       dnf
6-31G* 6-31+G** 6-311G* 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.176   1.166   1.165      
MP2=FULL 1.176   1.167   1.166      
MP3   1.127            
B2PLYP=FULLultrafine 1.159         1.157 1.149  
Coupled Cluster CCSD(T)         dnf      
CCSD(T)=FULL         dnf      
6-31G* 6-31+G** 6-311G* 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
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 dnf   dnf   dnf dnf      
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.