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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/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HO2 Hydroperoxy radical rOO 1.331 1.458 0.127
CaOH Calcium monohydroxide rOCa 1.976 2.085 0.109
CS carbon monosulfide rCS 1.535 1.602 0.067
HCF Fluoromethylene rCF 1.305 1.367 0.062
4 molecules.