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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/cc-pVQZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
FO Oxygen monofluoride rFO 1.354 1.499 0.145
Ar2 Argon dimer rArAr 3.758 3.870 0.112
Be2 Beryllium diatomic rBeBe 2.460 2.733 0.273
AlP Aluminum monophosphide rAlP 2.220 2.051 -0.169
Mg2 Magnesium diatomic rMgMg 3.891 4.188 0.297
Al2 Aluminum diatomic rAlAl 2.701 2.463 -0.238
8 molecules.