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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(T)/6-311+G(3df,2pd)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.986 -0.997
Na2 Sodium diatomic rNaNa 3.079 3.181 0.102
ONNO NO dimer rNN 2.236 2.174 -0.062
3 molecules.