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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(T)/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
Mg2 Magnesium diatomic rMgMg 3.891 4.018 0.127
Mg2 Magnesium diatomic rMgMg 3.891 4.018 0.127
Na2 Sodium diatomic rNaNa 3.079 3.181 0.102
B2 Boron diatomic rBB 1.590 1.488 -0.102
B2 Boron diatomic rBB 1.590 1.489 -0.101
NaF sodium fluoride rNaF 1.926 1.982 0.057
7 molecules.