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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-pVQZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
NaH sodium hydride rNaH 1.887 1.567 -0.319
NaF sodium fluoride rNaF 1.926 1.743 -0.183
VO Vanadium monoxide rVO 1.589 1.489 -0.101
FO Oxygen monofluoride rFO 1.354 1.499 0.145
GaCl3 Gallium trichloride rClGa 2.180 2.071 -0.109
Be2 Beryllium diatomic rBeBe 2.460 2.609 0.149
AlP Aluminum monophosphide rAlP 2.220 2.019 -0.201
AlP Aluminum monophosphide rAlP 2.260 2.154 -0.106
Na2 Sodium diatomic rNaNa 3.079 2.237 -0.842
Mg2 Magnesium diatomic rMgMg 3.891 4.167 0.277
12 molecules.