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Geometry optimizations and bond energies were calculated with TurboMol and single-point calculations with the Amsterdam density functional package. Details are given in the Supporting Information
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Geometry optimizations and bond energies were calculated with TurboMol and single-point calculations with the Amsterdam density functional package. Details are given in the Supporting Information.
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20
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4043159266
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⊥)/3. The constants 74 and 2901 MHz were determined from our DFT data and are very similar to values calculated for the isolated atoms, see for example: (a) Morton, J. R.; Preston, K F.; J. Magn. Reson. 1978, 30, 577-582.
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⊥)/3. The constants 74 and 2901 MHz were determined from our DFT data and are very similar to values calculated for the isolated atoms, see for example: (a) Morton, J. R.; Preston, K F.; J. Magn. Reson. 1978, 30, 577-582.
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