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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/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.426 0.351
C4H10O Methyl propyl ether rCC 1.530 1.099 -0.431
C4H10O Methyl propyl ether rCH 1.099 1.417 0.318
C4H6 1-Methylcyclopropene rCH 1.085 4.233 3.148
C4H6 1-Methylcyclopropene rCH 1.087 3.435 2.348
C4H6 1-Methylcyclopropene rCC 1.476 2.271 0.795
C4H6 1-Methylcyclopropene rCH 1.087 1.837 0.750
C4H6 1-Methylcyclopropene rCH 1.098 1.787 0.689
C4H6 1-Methylcyclopropene rCH 1.098 1.770 0.672
C4H6 1-Methylcyclopropene rCH 1.070 1.517 0.447
C4H6 1-Methylcyclopropene rCC 1.515 1.097 -0.418
C4H6 1-Methylcyclopropene rCC 1.300 1.520 0.220
CH3SO2NH2 methanesulfonamide rCN 1.207 1.713 0.506
GaP Gallium monophosphide rPGa 2.450 2.266 -0.184
Ar2 Argon diatomic rArAr 3.758 4.155 0.397
Ar2+ Argon diatomic cation rArAr 2.320 2.515 0.195
FSN Thiazyl fluoride rFS 1.643 1.757 0.114
S4 Sulfur tetramer rSS 2.155 2.651 0.496
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.710 0.107
19 molecules.