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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/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
H2ONH3 Water Ammonia Dimer rNH 2.983 1.957 -1.026
HNCS Isothiocyanic acid rCN 1.207 1.576 0.369
HNCS Isothiocyanic acid rCS 1.567 1.206 -0.361
CH3SO2NH2 methanesulfonamide rCN 1.207 1.693 0.486
GaP Gallium monophosphide rPGa 2.450 2.246 -0.204
Ne2 Neon dimer rNeNe 3.100 4.340 1.240
Ar2 Argon dimer rArAr 3.758 4.034 0.276
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.294 0.254
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.099 -0.141
AlP Aluminum monophosphide rAlP 2.220 2.093 -0.127
Mg2 Magnesium diatomic rMgMg 3.891 3.682 -0.209
Al2 Aluminum diatomic rAlAl 2.701 2.494 -0.207
ONNO NO dimer rNN 2.236 1.928 -0.308
15 molecules.