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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/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
HNCS Isothiocyanic acid rCN 1.207 1.586 0.379
HNCS Isothiocyanic acid rCS 1.567 1.224 -0.342
CH3SO2NH2 methanesulfonamide rCN 1.207 1.707 0.500
FO Oxygen monofluoride rFO 1.354 1.507 0.153
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
Ne2 Neon dimer rNeNe 3.100 3.274 0.174
Ar2 Argon dimer rArAr 3.758 3.910 0.152
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.304 0.264
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.110 -0.130
Be2 Beryllium diatomic rBeBe 2.460 3.867 1.407
FO2 Dioxygen monofluoride rFO 1.649 1.772 0.123
FSN Thiazyl fluoride rFS 1.643 1.781 0.138
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
Na2 Sodium diatomic rNaNa 3.079 3.188 0.110
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 2.496 -0.205
19 molecules.