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Reviewer #1: This manuscript aims at giving a theoretical insight allowing to rationalize the potentialities of D-A-D compounds as possible candidates for light-emitting devices.

While the overall scientific contribution is of interest for the community, the manuscript needs a thorough proofreading before being considered for publication in your Journal. Indeed, while some minor typographical mistakes do not decrease the readability of the report, the manuscript is absolutely not clear for any reader when technical details are considered. For instance, the authors should rewrite the computational details and state more clearly what are the target states (equilibrium geometries for energy evaluation) of their investigation, and, more importantly, what are the target inter-state transitions that they want to investigate.

More generally, a more precise, rigorous and detailed analysis of the results is required. Similarly, the reader absolutely needs to understand the precise targets of the calculations.

Again, I believe that this contribution reports interesting results for the community, but I cannot recommend it for publication in its present form.

Therefore, unless the manuscript is made more clear for the reader, I am unable to recommend it for publication in Journal of Molecular Modeling.
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