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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 PBEPBE/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Al2 Aluminum diatomic rAlAl 2.701 3.075 0.374
B2 Boron diatomic rBB 1.590 1.370 -0.220
Si2 Silicon diatomic rSiSi 2.246 2.064 -0.182
AlN Aluminum nitride rNAl 1.786 1.677 -0.109
He2+ helium dimer cation rHeHe 1.081 1.176 0.095
SiP Silicon monophosphide rSiP 2.078 1.993 -0.085
C2 Carbon diatomic rCC 1.243 1.313 0.070
C2 Carbon diatomic rCC 1.243 1.313 0.070
B2 Boron diatomic rBB 1.590 1.529 -0.061
BN boron nitride rBN 1.325 1.273 -0.052
BN boron nitride rBN 1.325 1.273 -0.052
11 molecules.