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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 PBE1PBE/aug-cc-pV(T+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.268 0.228
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.077 -0.163
2 molecules.