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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 MP2FU/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
B2 Boron diatomic rBB 1.590 1.369 -0.221
B2 Boron diatomic rBB 1.590 1.510 -0.080
Ne2 Neon dimer rNeNe 3.100 3.174 0.074
C2 Carbon diatomic rCC 1.243 1.309 0.066
GeH germylidene rHGe 1.588 1.529 -0.059
AlH+ aluminum monohydride cation rHAl 1.602 1.547 -0.055
6 molecules.