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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 MP4/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 1.415 0.316
CaO Calcium monoxide rOCa 1.822 2.222 0.400
KOH Potassium hydroxide rOK 2.212 2.333 0.122
S4 Sulfur tetramer rSS 2.155 2.611 0.456
5 molecules.