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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 MP2/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 4.252 3.167
C4H6 1-Methylcyclopropene rCH 1.087 3.444 2.357
C4H6 1-Methylcyclopropene rCC 1.476 2.276 0.800
C4H6 1-Methylcyclopropene rCH 1.087 1.845 0.758
C4H6 1-Methylcyclopropene rCH 1.098 1.792 0.694
C4H6 1-Methylcyclopropene rCH 1.098 1.776 0.678
C4H6 1-Methylcyclopropene rCH 1.070 1.524 0.454
C4H6 1-Methylcyclopropene rCC 1.515 1.098 -0.417
C4H6 1-Methylcyclopropene rCC 1.300 1.528 0.228
NaLi lithium sodium rLiNa 2.889 2.992 0.103
Ar2 Argon diatomic rArAr 3.758 3.886 0.128
S4 Sulfur tetramer rSS 2.155 2.719 0.564
Na2 Sodium diatomic rNaNa 3.079 3.199 0.120
14 molecules.