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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 ROMP2/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.771 -0.818
Be2 Beryllium diatomic rBeBe 2.460 2.046 -0.414
CaH Calcium monohydride rHCa 2.003 2.158 0.156
CO Carbon monoxide rCO 1.128 1.212 0.084
C2 Carbon diatomic rCC 1.243 1.319 0.077
SO Sulfur monoxide rSO 1.481 1.547 0.066
SO Sulfur monoxide rSO 1.481 1.547 0.066
O2+ diatomic oxygen cation rOO 1.116 1.176 0.060
O2 Oxygen diatomic rOO 1.208 1.259 0.051
9 molecules.