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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 BLYP/cc-pV(T+d)Z

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.132 0.102
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.309 0.269
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.102 -0.138
3 molecules.