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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(T)/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CaO Calcium monoxide rOCa 1.822 2.012 0.190
O2 Oxygen diatomic rOO 1.208 1.331 0.124
CaOH Calcium monohydroxide rOCa 1.976 2.080 0.104
CaH Calcium monohydride rCaH 2.003 2.215 0.213
CaCl calcium monochloride rClCa 2.437 2.635 0.199
Na2 Sodium diatomic rNaNa 3.079 3.190 0.111
6 molecules.