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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 B3LYP/6-311+G(3df,2p)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HNCS Isothiocyanic acid rCS 1.567 1.200 -0.367
HNCS Isothiocyanic acid rCN 1.207 1.569 0.362
N2O3 Dinitrogen trioxide rNO 1.142 3.470 2.328
N2O3 Dinitrogen trioxide rNO 1.202 2.567 1.365
N2O3 Dinitrogen trioxide rNN 1.864 1.130 -0.734
N2O3 Dinitrogen trioxide rNO 1.217 1.869 0.652
Al2 Aluminum diatomic rAlAl 2.701 2.502 -0.199
7 molecules.