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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 ROHF/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Si2 Silicon diatomic rSiSi 2.246 2.144 -0.102
B2 Boron diatomic rBB 1.590 1.502 -0.088
SeO Selenium monoxide rSeO 1.639 1.586 -0.054
3 molecules.