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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 PBEPBEultrafine/aug-cc-pVTZ-PP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
XeF2 Xenon difluoride rFXe 1.974 2.031 0.057
1 molecules.