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b)] is not a good idea since the free energy map (associated to the metadynamics simulation) would not allow to differentiate among all states of the reaction, which would appear very close in the free energy surface.
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b)] is not a good idea since the free energy map (associated to the metadynamics simulation) would not allow to differentiate among all states of the reaction, which would appear very close in the free energy surface.
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88
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The spin density was integrated using Bader's Atoms-In-Molecules theory (Bader, R. F.W.Atomsin Molecules: A Quantum Theory; Oxford University Press: New York, 1990).
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