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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

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.760 -0.830
Be2 Beryllium diatomic rBeBe 2.460 1.997 -0.463
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
Mg2 Magnesium diatomic rMgMg 3.891 4.142 0.252
Ar2 Argon dimer rArAr 3.758 3.985 0.227
Be2 Beryllium diatomic rBeBe 2.460 2.620 0.160
NaH sodium hydride rNaH 1.887 1.762 -0.124
Na2 Sodium diatomic rNaNa 3.079 2.965 -0.114
B2 Boron diatomic rBB 1.590 1.511 -0.079
C2 Carbon diatomic rCC 1.243 1.303 0.061
Ne2+ Neon dimer cation rNeNe 1.765 1.708 -0.057
BN boron nitride rBN 1.325 1.269 -0.056
GaO Gallium monoxide rOGa 1.743 1.690 -0.053
C3H5 Allyl radical rCC 1.428 1.378 -0.050
17 molecules.