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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 MP4=FULL/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 1.993 -0.467
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
Mg2 Magnesium diatomic rMgMg 3.891 3.705 -0.185
Be2 Beryllium diatomic rBeBe 2.460 2.362 -0.098
GaCl3 Gallium trichloride rClGa 2.180 2.100 -0.081
B2 Boron diatomic rBB 1.590 1.518 -0.072
AsN Arsenic mononitride rNAs 1.618 1.681 0.062
BeO beryllium oxide rBeO 1.331 1.391 0.060
C3H5 Allyl radical rCC 1.428 1.374 -0.054
9 molecules.