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Article
Peer-Review Record

Accurate Absorption Energy Calculations in Solution Using the Reference Interaction Site Model Self-Consistent Field Including the Constrained Spatial Electron Density Distribution

J 2021, 4(4), 638-644; https://doi.org/10.3390/j4040046
Reviewer 1: Anonymous
Reviewer 2: Anonymous
J 2021, 4(4), 638-644; https://doi.org/10.3390/j4040046
Received: 30 September 2021 / Accepted: 20 October 2021 / Published: 22 October 2021
(This article belongs to the Special Issue Advance in Molecular Thermodynamics)

Round 1

Reviewer 1 Report

In this paper, the author assessed the RISM-SCF-cSED method which is developed by himself. The formalism of the method and the computational scheme are well explained. The results provided here fit to the interesting of readers. I, therefore, recommend that the manuscript can be accepted for publication in the present form.

Reviewer 2 Report

The article “Accurate Absorption Energy Calculations in Solution using the Reference Interaction Site Model Self-Consistent Field including the Constrained Spatial Electron Density Distribution” is publishable in its current form.

 

The author has introduced a new form of RISM solvation model which is mixture of quantum mechanics and RISM, using the spatial electron density distributions on each atomic site. Later they have applied their model to explain the solution chemistry of 5-(dimethylamino)-2,4-pentadienal in various solutions such as TCM, ACT, ACN, DMS, and WAT. This is the original work of the author. The topic of this manuscript is within the scope of the journal. The manuscript has been written well. The results are explained with proper justification. The computed results are in good agreement with the experimental results. The references are up to date. I recommend publication of this manuscript in the J journal.

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