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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/6-311G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
HNCS Isothiocyanic acid rCN 1.207 1.571 0.364
HNCS Isothiocyanic acid rCS 1.567 1.212 -0.355
CH3SO2NH2 methanesulfonamide rCN 1.207 1.673 0.467
FO Oxygen monofluoride rFO 1.354 1.498 0.144
GaP Gallium monophosphide rPGa 2.450 2.209 -0.241
Ne2 Neon dimer rNeNe 3.100 2.818 -0.282
Ar2 Argon dimer rArAr 3.758 4.337 0.579
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.252 0.212
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.068 -0.172
Be2 Beryllium diatomic rBeBe 2.460 2.917 0.457
AlP Aluminum monophosphide rAlP 2.220 2.047 -0.173
Mg2 Magnesium diatomic rMgMg 3.891 4.317 0.427
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.707 0.104
15 molecules.