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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-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
HNCS Isothiocyanic acid rCN 1.207 1.584 0.377
HNCS Isothiocyanic acid rCS 1.567 1.223 -0.343
CH3SO2NH2 methanesulfonamide rCN 1.207 1.702 0.495
VO Vanadium monoxide rVO 1.589 1.487 -0.102
FO Oxygen monofluoride rFO 1.354 1.501 0.147
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
Ne2 Neon dimer rNeNe 3.100 2.741 -0.359
Ar2 Argon dimer rArAr 3.758 4.093 0.335
ClNO2 Nitryl chloride rNCl 1.840 1.975 0.135
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.302 0.262
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.102 -0.138
Be2 Beryllium diatomic rBeBe 2.460 4.214 1.754
FSN Thiazyl fluoride rFS 1.643 1.746 0.103
AlP Aluminum monophosphide rAlP 2.220 2.073 -0.147
Na2 Sodium diatomic rNaNa 3.079 3.209 0.130
Mg2 Magnesium diatomic rMgMg 3.891 2.959 -0.932
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.714 0.111
Al2 Aluminum diatomic rAlAl 2.701 2.494 -0.207
20 molecules.