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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 B1B95/6-311G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
HNCS Isothiocyanic acid rCS 1.567 1.196 -0.371
HNCS Isothiocyanic acid rCN 1.207 1.569 0.362
CH3SO2NH2 methanesulfonamide rCN 1.207 1.670 0.463
GaP Gallium monophosphide rPGa 2.450 2.233 -0.217
Ne2 Neon dimer rNeNe 3.100 2.922 -0.178
ClOOCl Dichlorine dioxide rOO 1.426 1.315 -0.111
Ar2 Argon dimer rArAr 3.758 4.038 0.280
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.264 0.224
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.072 -0.168
AlP Aluminum monophosphide rAlP 2.220 2.068 -0.152
Mg2 Magnesium diatomic rMgMg 3.891 3.684 -0.207
Al2 Aluminum diatomic rAlAl 2.701 2.477 -0.224
14 molecules.