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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 ROHF/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SiP Silicon monophosphide rSiP 2.078 1.962 -0.115
CaCl calcium monochloride rClCa 2.437 2.543 0.106
Si2 Silicon diatomic rSiSi 2.246 2.140 -0.106
B2 Boron diatomic rBB 1.590 1.503 -0.087
Se2 Selenium diatomic rSeSe 2.166 2.100 -0.066
SeO Selenium monoxide rSeO 1.639 1.581 -0.059
6 molecules.