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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 CCSD=FULL/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.002 -0.458
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.511 0.419
Mg2 Magnesium diatomic rMgMg 3.891 4.011 0.120
GaCl3 Gallium trichloride rClGa 2.180 2.103 -0.078
B2 Boron diatomic rBB 1.590 1.514 -0.076
BN boron nitride rBN 1.325 1.273 -0.052
6 molecules.