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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 BLYP/daug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.434 0.359
GaAs Gallium arsenide rGaAs 2.530 2.635 0.105
C4H6 1-Methylcyclopropene rCH 1.085 4.253 3.168
C4H6 1-Methylcyclopropene rCH 1.087 3.461 2.374
C4H6 1-Methylcyclopropene rCC 1.476 2.289 0.813
C4H6 1-Methylcyclopropene rCH 1.087 1.847 0.760
C4H6 1-Methylcyclopropene rCH 1.098 1.798 0.700
C4H6 1-Methylcyclopropene rCH 1.098 1.778 0.680
C4H6 1-Methylcyclopropene rCH 1.070 1.529 0.459
C4H6 1-Methylcyclopropene rCC 1.515 1.105 -0.410
C4H6 1-Methylcyclopropene rCC 1.300 1.530 0.230
SF4 Sulfur tetrafluoride rSF 1.545 1.647 0.102
OClO Chlorine dioxide rClO 1.470 1.578 0.108
N2O4 Dinitrogen tetroxide rNN 1.782 1.912 0.130
Ar2 Argon diatomic rArAr 3.758 6.179 2.421
S4 Sulfur tetramer rSS 2.155 2.366 0.211
16 molecules.