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δ) and the van der Waals forces of the PSB11 model (except NH+) have been re-parametrized to reproduce the CASSCF torsional energy profiles of a model of the frontier. See Supporting Information.
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1 position differs from the one proposed by Okada et al. See the Supporting Information.
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The value of the charge transfer, Δμ, or f can be taken equivalently as a measure of the ionic character of the wave function. See the Supporting Information.
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