Energy Decomposition Analysis for excited states: An Extension based on TDDFT
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The data contain the test results of the new exc-EDA methods, which include geometry optimisation of the test systems (fluorenone-methanol, quinoline-water, benzene-TCNE and pyridine-water) and the exc-EDA-results with and without TDA and different XC-functionals. In addition, data of exc-EDA calculations for oligomers of pentacene are also included. All calculations were performed with a developer version of AMS.
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Zenodo创建时间：
2024-11-04
