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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/Def2TZVPP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.418 0.343
C4H10O Methyl propyl ether rCC 1.530 1.092 -0.438
C4H10O Methyl propyl ether rCH 1.099 1.399 0.300
C4H6 1-Methylcyclopropene rCH 1.085 4.191 3.106
C4H6 1-Methylcyclopropene rCH 1.087 3.407 2.320
C4H6 1-Methylcyclopropene rCC 1.476 2.253 0.777
C4H6 1-Methylcyclopropene rCH 1.087 1.824 0.737
C4H6 1-Methylcyclopropene rCH 1.098 1.774 0.676
C4H6 1-Methylcyclopropene rCH 1.098 1.755 0.657
C4H6 1-Methylcyclopropene rCH 1.070 1.503 0.433
C4H6 1-Methylcyclopropene rCC 1.515 1.089 -0.426
C4H6 1-Methylcyclopropene rCC 1.300 1.505 0.205
SiP Silicon monophosphide rSiP 2.078 1.966 -0.112
Ar2 Argon diatomic rArAr 3.758 4.183 0.425
S4 Sulfur tetramer rSS 2.155 2.048 -0.107
CaC Calcium monocarbide rCCa 2.302 2.033 -0.268
16 molecules.