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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 QCISD(T)/aug-cc-pVTZ

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
HNCS Isothiocyanic acid rCN 1.207 1.581 0.374
HNCS Isothiocyanic acid rCS 1.567 1.211 -0.355
GaP Gallium monophosphide rPGa 2.450 2.238 -0.212
AlP Aluminum monophosphide rAlP 2.220 2.119 -0.101
Mg2 Magnesium diatomic rMgMg 3.891 4.053 0.163
7 molecules.