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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 MP4/cc-pCVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2SO4 Sulfuric acid rOH 0.970 2.805 1.835
ClF3 Chlorine trifluoride rFCl 1.597 1.761 0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.761 0.164
Na2 Sodium diatomic rNaNa 3.079 3.175 0.097
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
ClF3 Chlorine trifluoride rFCl 1.697 1.761 0.064
6 molecules.