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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 MP4/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 1.583 0.376
HNCS Isothiocyanic acid rCS 1.567 1.219 -0.347
GaP Gallium monophosphide rPGa 2.450 2.222 -0.228
Be2 Beryllium diatomic rBeBe 2.460 2.567 0.107
AlP Aluminum monophosphide rAlP 2.220 2.088 -0.132
7 molecules.