Metal–oxygen bond distances (in Å) for the anions (M = Cr, Mo, and W). Unless otherwise specified, the cc-pVTZ(unc) basis sets were used for Cr, Mo, and O, while the SARC(unc) basis was employed for W. All electrons were correlated.
17O isotropic shielding constants (in ppm) for the anions with M = Cr, Mo, and W. The cc-pVTZ(unc) basis sets were used for Cr, Mo, and O, while the SARC(unc) basis was employed for W. All electrons were correlated.
Basis-set effects in the calculation of the 17O isotropic shielding constants for with M = Cr, Mo, and W together with a comparison of the computed and experimental shieldings. All calculations used the SFX2C-1e scheme and correlated all electrons. The TZ metal basis sets in the footnote refer to cc-pVTZ(unc) in the case of Cr and Mo and to SARC(unc) in the case of W.
Xe–F bond distances (in Å) for XeF2, XeF4, and XeF6. All calculations were carried out with uncontracted ANO-RCC basis sets; the Xe 1s, 2s, 2p, 3s, 3p, 3d, and the F 1s orbitals were kept frozen in the calculations for XeF4 and XeF6.
129Xe relative NMR chemical shifts (in ppm) of XeF2, XeF4, and XeF6 given with respect to the shielding of the Xe atom. Calculations were performed using geometries optimized at the SFX2C-1e/CCSD(T)/ANO-RCC(unc) level and using uncontracted ANO-RCC basis except that the uncontracted cc-pVTZ basis was used for the fluorine atoms in the CCSD(T) calculations for XeF4 and XeF6. All electrons were correlated. The nonrelativistic and SFX2C-1e values of for Xe atom are 5642 and 5866 ppm, respectively.
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