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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 QCISD(T)/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.433 0.358
C4H10O Methyl propyl ether rCC 1.530 1.099 -0.431
C4H10O Methyl propyl ether rCH 1.099 1.414 0.315
CH3SO2NH2 methanesulfonamide rCN 1.207 1.682 0.476
GaP Gallium monophosphide rPGa 2.450 2.267 -0.183
ClOOCl Dichlorine dioxide rOCl 1.704 1.835 0.131
Ar2 Argon diatomic rArAr 3.758 4.386 0.628
Ar2+ Argon diatomic cation rArAr 2.320 2.494 0.174
S4 Sulfur tetramer rSS 2.155 2.281 0.126
Mg2 Magnesium diatomic rMgMg 3.891 4.537 0.646
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.711 0.108
Al2 Aluminum diatomic rAlAl 2.701 2.307 -0.394
12 molecules.