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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 M06-2X/cc-pCVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.956 -0.123
ClF3 Chlorine trifluoride rFCl 1.597 1.703 0.107
ClF3 Chlorine trifluoride rFCl 1.597 1.703 0.107
3 molecules.