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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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
CaOH Calcium monohydroxide rOCa 1.976 2.113 0.137
Na2 Sodium diatomic rNaNa 3.079 3.166 0.087
NaLi lithium sodium rLiNa 2.889 2.956 0.067
HCF Fluoromethylene rCH 1.138 1.084 -0.054
6 molecules.