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5244235099
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note
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The σ value denotes shielding relative to the bare nucleus and is converted to δ values according to δ = σ(standard) - σ. Note the different sign convention for σ, larger values denote increasing shielding.
-
-
-
-
77
-
-
5244374072
-
-
note
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By default, core and valence orbitals are localized separately, with the Zr 4s and 4p orbitals included in the former. If these orbitals are localized together with the valence shell, somewhat different absolute shieldings are obtained; the relative δ values, however, are affected only by a few ppm.
-
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-
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79
-
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85087249716
-
-
note
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CH = 1.09 Å.
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80
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5244364822
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note
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The difference of the latter value compared to that computed for 1a, -0.2903 (Table 3), is a geometrical effect.
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note
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The maximum uncertainty of the chemical shifts is ±10 ppm for broad lines.
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