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IV.D.7. (XVIII.A.2.)

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 B2PLYP/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ne2 Neon dimer rNeNe 3.100 2.554 -0.546
SO2F2 Sulfuryl fluoride rFS 1.530 1.610 0.080
SiF2 Silicon difluoride rFSi 1.590 1.654 0.064
AlCl Aluminum monochloride rAlCl 2.130 2.188 0.058
4 molecules.