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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 CCSD/6-31G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HNCS Isothiocyanic acid rCN 1.207 1.580 0.373
HNCS Isothiocyanic acid rCS 1.567 1.209 -0.358
CaBr Calcium monobromide rCaBr 2.594 2.712 0.119
CaC Calcium monocarbide rCCa 2.302 2.414 0.112
4 molecules.