return to home page

IV.D.7. (XVIII.A.2.)

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 HSEh1PBE/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
SO2F2 Sulfuryl fluoride rFS 1.530 1.599 0.069
SiF2 Silicon difluoride rFSi 1.590 1.651 0.061
AlCl Aluminum monochloride rAlCl 2.130 2.187 0.057
4 molecules.