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IV.D.7. (XVIII.A.2.)

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
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
4 molecules.