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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 CCSD=FULL/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 1.009 -0.380
NaH sodium hydride rNaH 1.887 1.762 -0.124
Ar2 Argon dimer rArAr 3.758 3.985 0.227
Be2 Beryllium diatomic rBeBe 2.460 2.620 0.160
AlP Aluminum monophosphide rAlP 2.220 2.056 -0.164
Na2 Sodium diatomic rNaNa 3.079 2.965 -0.114
Mg2 Magnesium diatomic rMgMg 3.891 4.142 0.252
8 molecules.