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Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach
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10.1063/1.4816130
/content/aip/journal/jcp/139/5/10.1063/1.4816130
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/5/10.1063/1.4816130
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Tables

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Table I.

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.

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Table II.

O 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.

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Table III.

Basis-set effects in the calculation of the O 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.

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Table IV.

Xe–F bond distances (in Å) for XeF, XeF, and XeF. All calculations were carried out with uncontracted ANO-RCC basis sets; the Xe 1, 2, 2, 3, 3, 3, and the F 1 orbitals were kept frozen in the calculations for XeF and XeF.

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Table V.

Xe relative NMR chemical shifts (in ppm) of XeF, XeF, and XeF 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 XeF and XeF. All electrons were correlated. The nonrelativistic and SFX2C-1e values of for Xe atom are 5642 and 5866 ppm, respectively.

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/content/aip/journal/jcp/139/5/10.1063/1.4816130
2013-08-02
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/5/10.1063/1.4816130
10.1063/1.4816130
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