Data for "Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r2 SCAN + rVV10"

Name: Data for "Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r2 SCAN + rVV10"
Creator: Brandenburg, Jan Gerit; Kothakonda, Manish; Kaplan, Aaron D.; Perdew, John P.; Furness, James W.; Sun, Jianwei; Ning, Jinliang; Ehlert, Sebastian
Published: 2022-07-20T00:00:00+08:00

Zenodo2022-07-20 更新2026-04-07 收录

计算化学方法验证

弱相互作用系统

数据链接：

https://zenodo.org/record/6871949 数据链接链接失效反馈

官方服务：

资源简介：

VASP inputs and outputs for the: Ar2 binding energy curve (Ar2_bpara.tar.gz) L28 set of layered-solid geometries and interlayer binding energies (L28.tar.gz) S22 set of interaction energies of weakly-bound complexes (S22.tar.gz) All POTCAR files have been replaced by "potcar.txt" files containing the title(s) of the POTCAR(s) needed to reproduce the calculations. A preprint is available from the arXiv:2204.11717 (link).

提供机构：

Brandenburg, Jan Gerit; Kothakonda, Manish; Kaplan, Aaron D.; Perdew, John P.; Furness, James W.; Sun, Jianwei; Ning, Jinliang; Ehlert, Sebastian

创建时间：

2022-07-20