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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-pV(T+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.287 0.247
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.091 -0.149
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.090 0.060
3 molecules.