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Reviewer #3: This paper by xxxx et al describes detailed theoretical analyses of all the ingredients that participate in the xxxx. The strengths of the paper are the studies of the different facets of xxxx with emphasis on the chemical structure of the compounds. The studies cover from single molecule properties to solid state structure. The weakness of the paper is the theoretical character and the mere description of many theoretical values without a deep insight on structure-property correlations. For example, insights on isomerisation are welcome and scarcely described in the manuscript.

The method of study is well known and no new approaches are discussed. The more novel analysis is the molecular mechanic studies and the evaluation of interesting xxxx parameters.

The paper is a little bit long and the English acceptable but still improvable.

Much theoretical literature is known on xxxx from the point of view of xxxx. So the novelty of these data is poor.

In summary, I find the paper in the borderline of acceptation. The interesting use of molecular mechanic should incline my evaluation towards acceptation.





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