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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 MP3/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 5.813 1.922
Be2 Beryllium diatomic rBeBe 2.460 2.036 -0.424
Na2 Sodium diatomic rNaNa 3.079 3.226 0.147
B2 Boron diatomic rBB 1.590 1.523 -0.067
BN boron nitride rBN 1.325 1.269 -0.056
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
C3H5 Allyl radical rCC 1.428 1.377 -0.051
7 molecules.