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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 CISD/cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.419 0.344
C4H10O Methyl propyl ether rCC 1.530 1.083 -0.447
C4H10O Methyl propyl ether rCH 1.099 1.392 0.293
C4H6 1-Methylcyclopropene rCH 1.085 4.178 3.093
C4H6 1-Methylcyclopropene rCH 1.087 3.397 2.310
C4H6 1-Methylcyclopropene rCC 1.476 2.240 0.764
C4H6 1-Methylcyclopropene rCH 1.087 1.811 0.724
C4H6 1-Methylcyclopropene rCH 1.098 1.762 0.664
C4H6 1-Methylcyclopropene rCH 1.098 1.747 0.649
C4H6 1-Methylcyclopropene rCC 1.515 1.081 -0.434
C4H6 1-Methylcyclopropene rCH 1.070 1.497 0.427
C4H6 1-Methylcyclopropene rCC 1.300 1.499 0.199
Ar2 Argon diatomic rArAr 3.758 4.197 0.439
S4 Sulfur tetramer rSS 2.155 2.014 -0.141
14 molecules.