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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 MP2/6-311G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
ClNO Nitrosyl chloride rNCl 1.975 2.077 0.102
HNCS Isothiocyanic acid rCN 1.207 1.572 0.365
HNCS Isothiocyanic acid rCS 1.567 1.213 -0.353
CH3SO2NH2 methanesulfonamide rCN 1.207 1.675 0.468
ClFO3 Perchloryl fluoride rFCl 1.598 1.714 0.116
FO Oxygen monofluoride rFO 1.354 1.498 0.144
GaP Gallium monophosphide rPGa 2.450 2.233 -0.217
Ne2 Neon dimer rNeNe 3.100 2.820 -0.280
Ar2 Argon dimer rArAr 3.758 4.352 0.594
ClNO2 Nitryl chloride rNCl 1.840 1.957 0.117
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.256 0.216
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.070 -0.170
Be2 Beryllium diatomic rBeBe 2.460 4.074 1.614
AlP Aluminum monophosphide rAlP 2.220 2.048 -0.172
Mg2 Magnesium diatomic rMgMg 3.891 4.396 0.506
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.708 0.105
18 molecules.