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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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.016 -0.444
Be2 Beryllium diatomic rBeBe 2.460 2.664 0.204
Mg2 Magnesium diatomic rMgMg 3.891 4.013 0.123
Na2 Sodium diatomic rNaNa 3.079 3.171 0.093
B2 Boron diatomic rBB 1.590 1.523 -0.067
BN boron nitride rBN 1.325 1.268 -0.057
C3H5 Allyl radical rCC 1.428 1.376 -0.052
7 molecules.