Comment on “Quantum interference effects in biphenyl dithiol for gas detection” by J. Prasongkit and A. R. Rocha, RSC Adv., 2016, 64, 59299–59304
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We find from our calculations that the binding energies for the NO2 molecules, calculated in this paper, are too low, most likely due to the lacking optimization of the site at which the gas molecule binds to the BPDT.
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1994 ◽
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