标题: 这篇日本的论文无法重复，我错在哪里？ [打印本页] 作者Author: zhangzhiyuanscu 时间: 2022-6-21 14:40 标题: 这篇日本的论文无法重复，我错在哪里？ 最近我在重复日本京都大学Atsushi Ishikawa等人的论文：[color=rgba(0, 0, 0, 0.75)]Machine learning prediction of coordination energies for alkali group elements in battery electrolyte solvents
DOI: [color=rgba(0, 0, 0, 0.749019607843137)]10.1039/c9cp03679b
文中对74种电池电解液分子与碱金属的BDE进行预测。我试图重复他的工作，原文Method部分：
Density functional theory (DFT) was used in the electronic structure calculation. M06-2X was used for the exchange–correlation functional, since this functional is reported to accurately predict the thermodynamic properties of main group elements.27,28 The Def2-SVP basis set was used for all the elements, and the pseudo-potential was used for K, Rb, and Cs.