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Thomas Pijper
thomaspijper@hotmail.com

I've looked at the system and am not sure what causes the discrepancy you observe with the radical:superoxide system. Have you tried to calculate this system at the HF or MP2 level? That may provide some clue as to the origin of this effect (i.e. whether or not it is B3LYP+PCM related).


Kind regards,
Thom


On Tue Sep 20 '16 6:20pm, Pedro Silva wrote
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>On Tue Sep 20 '16 5:03pm, Thomas Pijper wrote
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>>Dear Pedro,

>>The cases you've provided are very interesting and I've given them some thought myself. Could you provide more details regarding the computational methods that you used? That would make it more easy to replicate and better understand your observations.
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>I have attached full inputs and outputs.
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>In short, I used B3LYP/6-31G(d,p) supplemented with diffuse functions on the oxygen atoms.

>>Regarding the solvation energy for LiF dissociation: have you taken into consideration that LiF dissociates homolytically in the gas phase but into an ion pair when in solution? As such, I think you cannot obtain solvation energies by simply comparing gas phase and solvation phase calculations.
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>My computed data refer to heterolytic dissociation. I am not really interested in the LiF system: I only used it as a quick "toy-system" to evaluate how the presence of two separated cavities influenced the PCM-computed energies.
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