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ZENODO
Dataset . 2024
License: CC BY
Data sources: ZENODO
Claim

Assessing the accuracy of excited-state geometries through optimal tuning of TD-DFT with GW

Research datakeyboard_double_arrow_right Dataset 08 Feb 2024Publisher:Zenodo
Authors: Knysh, Iryna; Raimbault, Denez; Duchemin, Ivan; Blase, Xavier; Jacquemin, Denis;

doi: 10.5281/zenodo.10636066

Assessing the accuracy of excited-state geometries through optimal tuning of TD-DFT with GW

Abstract

This data set is a part of Supporting Info for our work entitled “Assessing the accuracy of excited-state geometries through optimal tuning of TD-DFT with GW” which is to be submitted to the Journal of Chemical Physics. In this data set, we provide the XYZ coordinates for the compounds studied in this work.

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