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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-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.003 -0.457
Be2 Beryllium diatomic rBeBe 2.460 2.004 -0.456
CH3CH2O Ethoxy radical rCC 1.521 1.373 -0.148
Ne2 Neon dimer rNeNe 3.100 2.976 -0.124
Be2 Beryllium diatomic rBeBe 2.460 2.340 -0.120
ONNO NO dimer rNN 2.236 2.151 -0.085
CO Carbon monoxide rCO 1.128 1.207 0.079
GaCl3 Gallium trichloride rClGa 2.180 2.104 -0.076
C2 Carbon diatomic rCC 1.243 1.314 0.071
B2 Boron diatomic rBB 1.590 1.519 -0.071
B2 Boron diatomic rBB 1.590 1.519 -0.071
BN boron nitride rBN 1.325 1.269 -0.056
12 molecules.