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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 B1B95/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Al2 Aluminum diatomic rAlAl 2.701 3.021 0.320
Si2 Silicon diatomic rSiSi 2.246 2.046 -0.200
AlN Aluminum nitride rNAl 1.786 1.668 -0.118
SiP Silicon monophosphide rSiP 2.078 1.969 -0.109
BC boron monocarbide rBC 1.491 1.414 -0.078
B2 Boron diatomic rBB 1.590 1.514 -0.076
BN boron nitride rBN 1.325 1.259 -0.066
BN boron nitride rBN 1.325 1.261 -0.064
He2+ helium dimer cation rHeHe 1.081 1.144 0.064
C2 Carbon diatomic rCC 1.243 1.300 0.058
C2 Carbon diatomic rCC 1.243 1.300 0.058
B2 Boron diatomic rBB 1.590 1.640 0.050
12 molecules.