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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 B2PLYP=FULLultrafine/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.422 0.347
C4H10O Methyl propyl ether rCC 1.530 1.093 -0.437
C4H10O Methyl propyl ether rCH 1.099 1.409 0.310
C4H6 1-Methylcyclopropene rCH 1.085 4.213 3.128
C4H6 1-Methylcyclopropene rCH 1.087 3.422 2.335
C4H6 1-Methylcyclopropene rCC 1.476 2.260 0.784
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 1.756 0.658
C4H6 1-Methylcyclopropene rCH 1.070 1.511 0.441
C4H6 1-Methylcyclopropene rCC 1.515 1.091 -0.424
C4H6 1-Methylcyclopropene rCC 1.300 1.511 0.211
CH3SO2NH2 methanesulfonamide rCN 1.207 1.684 0.477
GaP Gallium monophosphide rPGa 2.450 2.242 -0.208
ClOOCl Dichlorine dioxide rOCl 1.704 1.839 0.135
ClOOCl Dichlorine dioxide rOO 1.426 1.311 -0.115
Ar2 Argon diatomic rArAr 3.758 5.661 1.903
Ar2+ Argon diatomic cation rArAr 2.320 2.546 0.226
S4 Sulfur tetramer rSS 2.155 2.680 0.525
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.708 0.105
20 molecules.