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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 HF/cc-pVQZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 0.998 -0.396
NH3NH3 Ammonia Dimer rCC 1.389 0.999 -0.390
FNO Nitrosyl fluoride rNF 1.512 1.387 -0.125
VO Vanadium monoxide rVO 1.589 1.745 0.156
Ne2 Neon dimer rNeNe 3.100 3.448 0.348
NaLi lithium sodium rLiNa 2.889 2.999 0.110
Ar2 Argon dimer rArAr 3.758 5.400 1.642
Li2 Lithium diatomic rLiLi 2.673 2.784 0.111
Be2 Beryllium diatomic rBeBe 2.460 6.920 4.460
AlP Aluminum monophosphide rAlP 2.220 2.109 -0.111
Na2 Sodium diatomic rNaNa 3.079 3.191 0.112
Mg2 Magnesium diatomic rMgMg 3.891 7.454 3.563
Al2 Aluminum diatomic rAlAl 2.701 2.544 -0.158
13 molecules.