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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)/Def2TZVPP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H10O Methyl propyl ether rCC 1.530 1.093 -0.437
C4H10O Methyl propyl ether rCH 1.099 1.413 0.314
CaO Calcium monoxide rOCa 1.822 1.944 0.122
KOH Potassium hydroxide rOK 2.212 2.329 0.118
Ar2 Argon diatomic rArAr 3.758 4.056 0.298
Na2 Sodium diatomic rNaNa 3.079 3.188 0.109
6 molecules.