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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 BLYP/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ar2 Argon dimer rArAr 3.758 6.318 2.560
CH3CH2SH ethanethiol rCH 1.095 1.862 0.767
CH3CH2SH ethanethiol rCH 1.089 1.532 0.443
CH3CH2SH ethanethiol rCH 1.092 1.532 0.440
CH3CH2SH ethanethiol rCC 1.528 1.862 0.334
CH3CH2SH ethanethiol rCS 1.820 1.532 -0.288
ClF3 Chlorine trifluoride rFCl 1.597 1.796 0.199
ClF3 Chlorine trifluoride rFCl 1.597 1.796 0.199
ClF3 Chlorine trifluoride rFCl 1.697 1.796 0.099
ClF3 Chlorine trifluoride rFCl 1.697 1.796 0.099
FNO Nitrosyl fluoride rNF 1.512 1.596 0.084
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.080
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.080
ClF3 Chlorine trifluoride rFCl 1.597 1.676 0.079
ClF3 Chlorine trifluoride rFCl 1.597 1.676 0.079
Cl2 Chlorine diatomic rClCl 1.988 2.056 0.068
AsCl3 Arsenous trichloride rClAs 2.166 2.232 0.067
SCl sulfur monochloride rSCl 1.975 2.033 0.058
SiF3 Silicon trifluoride radical rFSi 1.565 1.618 0.053
19 molecules.