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Other
Parabenização
Publication: On the aromaticity of (BN)3-pyrenes
Parabéns, Bruno! Excelente trabalho!
Ficou bem legal de ver as análises dos índices em concordância entre si!
Abraços!
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Other
Value of the barrier height
Publication: Predicting Rate Coefficients at the Complete Basis Set Level
Hi Luan, I am curious to know the actual value for the barrier height, at the several levels of theory you use... I think you don't mention it. Hydrogen abstraction reactions often have transition states with large multireference character, but your rate constants are already in good agreement with experiments! That is a good surprise for me!
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CH4 +O2 ->
Publication: Predicting Rate Coefficients at the Complete Basis Set Level
Hi Luan,
as I promised I heard about your project... It is quite nice - however, I was surprised by the reaction you are evaluating. Do you know how to stop the oxidation process really in this stage?
Sincerely,
Jaroslav
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CBS for the barrier height
Publication: Predicting Rate Coefficients at the Complete Basis Set Level
Hi Luan, very nice work, congrats!
For the rate conefficients you also need the partition functions, besides the barrier heights. For that you might have used vibrational frequencies and geometries, but are those CBS extrapolated?It should be possible to obtain these properties at the CBS limit, and only then I would consider that the rate coefficients are truly at the CBS level.
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