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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/daug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.424 0.349
C4H6 1-Methylcyclopropene rCH 1.085 4.216 3.131
C4H6 1-Methylcyclopropene rCH 1.087 3.428 2.341
C4H6 1-Methylcyclopropene rCC 1.476 2.268 0.792
C4H6 1-Methylcyclopropene rCH 1.087 1.836 0.749
C4H6 1-Methylcyclopropene rCH 1.098 1.787 0.689
C4H6 1-Methylcyclopropene rCH 1.098 1.769 0.671
C4H6 1-Methylcyclopropene rCH 1.070 1.512 0.442
C4H6 1-Methylcyclopropene rCC 1.515 1.097 -0.418
C4H6 1-Methylcyclopropene rCC 1.300 1.515 0.215
Ar2 Argon diatomic rArAr 3.758 4.175 0.417
11 molecules.