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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at DREIDING

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
PCl5 Phosphorus pentachloride rPCl 2.124 1.877 -0.247
PCl5 Phosphorus pentachloride rPCl 2.020 1.877 -0.143
PF5 Phosphorus pentafluoride rFP 1.577 1.491 -0.086
H2NCH2COOH Glycine rCC 1.532 1.452 -0.080
CH3CONH2 Acetamide rCC 1.519 1.443 -0.076
5 molecules.