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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)=FULL/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 1.998 -0.462
Al2 Aluminum diatomic rAlAl 2.701 2.953 0.252
Si2 Silicon diatomic rSiSi 2.246 2.075 -0.171
AlN Aluminum nitride rNAl 1.786 1.658 -0.129
NaH sodium hydride rNaH 1.887 1.760 -0.127
Na2 Sodium diatomic rNaNa 3.079 2.960 -0.119
CO Carbon monoxide rCO 1.128 1.202 0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
Mg2 Magnesium diatomic rMgMg 3.891 3.820 -0.070
Ne2 Neon dimer rNeNe 3.100 3.160 0.060
BN boron nitride rBN 1.325 1.266 -0.059
BN boron nitride rBN 1.325 1.266 -0.059
LiCl- lithium chloride anion rLiCl 2.180 2.121 -0.059
Ne2+ Neon dimer cation rNeNe 1.765 1.712 -0.053
Li2 Lithium diatomic rLiLi 2.673 2.620 -0.053
16 molecules.