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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 LSDA/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 3.373 -0.518
Ne2 Neon dimer rNeNe 3.100 2.598 -0.502
Be2 Beryllium diatomic rBeBe 2.460 1.992 -0.468
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.496 0.404
Al2 Aluminum diatomic rAlAl 2.701 3.029 0.327
B2 Boron diatomic rBB 1.590 1.365 -0.225
CH3CH2O Ethoxy radical rCC 1.521 1.316 -0.205
Si2 Silicon diatomic rSiSi 2.246 2.045 -0.201
AlN Aluminum nitride rNAl 1.786 1.661 -0.125
Na2 Sodium diatomic rNaNa 3.079 2.967 -0.112
LiCl- lithium chloride anion rLiCl 2.180 2.092 -0.088
GaCl3 Gallium trichloride rClGa 2.180 2.094 -0.086
Be2 Beryllium diatomic rBeBe 2.460 2.382 -0.078
CO Carbon monoxide rCO 1.128 1.201 0.072
B2 Boron diatomic rBB 1.590 1.519 -0.071
B2 Boron diatomic rBB 1.590 1.519 -0.071
GaO Gallium monoxide rOGa 1.743 1.674 -0.069
BN boron nitride rBN 1.325 1.265 -0.060
BN boron nitride rBN 1.325 1.265 -0.060
C4F6 perfluorobutadiene rCC 1.488 1.428 -0.060
C3H5 Allyl radical rCC 1.428 1.372 -0.056
21 molecules.