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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 wB97X-D/CEP-121G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.432 0.357
C4H10O Methyl propyl ether rCC 1.530 1.098 -0.432
C4H10O Methyl propyl ether rCH 1.099 1.415 0.316
C4H6 1-Methylcyclopropene rCH 1.085 4.232 3.147
C4H6 1-Methylcyclopropene rCH 1.087 3.442 2.355
C4H6 1-Methylcyclopropene rCC 1.476 2.271 0.795
C4H6 1-Methylcyclopropene rCH 1.087 1.833 0.746
C4H6 1-Methylcyclopropene rCH 1.098 1.783 0.685
C4H6 1-Methylcyclopropene rCH 1.098 1.767 0.669
C4H6 1-Methylcyclopropene rCH 1.070 1.516 0.446
C4H6 1-Methylcyclopropene rCC 1.515 1.097 -0.418
C4H6 1-Methylcyclopropene rCC 1.300 1.516 0.216
CH3SO2NH2 methanesulfonamide rCN 1.207 1.698 0.492
13 molecules.