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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 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
CH3CH2SH ethanethiol rCH 1.095 1.812 0.717
CH3CH2SH ethanethiol rCH 1.089 1.514 0.425
CH3CH2SH ethanethiol rCH 1.092 1.514 0.422
CH3CH2SH ethanethiol rCS 1.820 1.514 -0.306
CH3CH2SH ethanethiol rCC 1.528 1.812 0.284
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.251 0.211
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.068 -0.172
ClF3 Chlorine trifluoride rFCl 1.597 1.727 0.130
ClF3 Chlorine trifluoride rFCl 1.597 1.727 0.130
SiP Silicon monophosphide rSiP 2.078 1.986 -0.091
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
16 molecules.