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78650179144
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Becke's three parameters hybrid method using the LYP correlation functional of Lee et al.
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Becke's three parameters hybrid method using the LYP correlation functional of Lee et al.
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44
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78650174774
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The Polarizable Continuum SMD model was used with water as solvent
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The Polarizable Continuum SMD model was used with water as solvent.
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46
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78650169330
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Calculations performed with the Gaussian 09 package. See Supplementary data for additional details (energies, cartesian coordinates) and references for Gaussian 09
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Calculations performed with the Gaussian 09 package. See Supplementary data for additional details (energies, cartesian coordinates) and references for Gaussian 09.
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