On the structure of the FeF3 molecule

With increasing computational possibilities the question of critical comparison of computed results with experimental data gains importance. Differences in the physical meaning of parameters determined by different techniques and the uncertainties of both experimental and computed parameters need to be scrutinized in such comparisons. In view of a recent computational study [V. G. Solomonik, J. F. Stanton, and J. E. Boggs, J. Chem. Phys.122, 094322 (2005)] of the FeF(3) molecule, its earlier electron-diffraction data were reanalyzed and compared with the theoretical results. Based on this reanalysis we can rule out the suggested source of the slight discrepancy between the computed and measured bond lengths.