Further study of exchange-correlation functionals for the calculations of outer-valence ionization potentials of gas-phase molecules

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2024-06-24 DOI:10.1016/j.elspec.2024.147459

Maximiliano Segala , Delano P. Chong

引用次数: 0

Abstract

Earlier study of exchange-correlation functionals for the calculations of outer-valence ionization potentials of 31 molecules shows that our Density Functional Theory (DFT) method called ∆PBE0(SAOP) performs very well except for the three perhalogenated molecules included in the study. The present work expands the study to 85 molecules including 40 containing halogens. Analysis of a total of 500 vertical ionization potentials (VIPs) confirms that ∆PBE0(SAOP) continues to excel for nonhalogenated molecules with an average absolute deviations (AAD) of 0.19 eV and reveals that the best method for halogenated molecules is ∆mPW1K(SAOP) with an AAD of 0.21 eV.

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用于气相分子外价电离势计算的交换相关函数的进一步研究

早先对 31 种分子的外价电离电位进行的交换相关函数计算研究表明，我们的密度泛函理论（DFT）方法 ∆PBE0(SAOP)性能非常好，只有三种全卤化分子除外。本研究将研究范围扩大到 85 个分子，其中包括 40 个含卤素的分子。对总共 500 个垂直电离电位（VIPs）的分析表明，ΔPBE0(SAOP) 在非卤代分子方面仍然表现出色，平均绝对偏差（AAD）为 0.19 eV，而卤代分子的最佳方法是 ΔmPW1K(SAOP)，平均绝对偏差为 0.21 eV。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.