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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 MP2=FULL/cc-pV(T+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3S thiomethoxy rCH 1.090 2.336 1.246
NS Mononitrogen monosulfide rNS 1.497 1.412 -0.086
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.507 -0.073
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.006 -0.070
CP Carbon monophosphide rCP 1.562 1.506 -0.057
SiN Silicon nitride rSiN 1.575 1.524 -0.052
6 molecules.