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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 CID/daug-cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
N2O4 Dinitrogen tetroxide rNN 1.782 1.622 -0.160
Ar2 Argon diatomic rArAr 3.758 3.890 0.132
S4 Sulfur tetramer rSS 2.155 2.012 -0.143
3 molecules.