DFT energies with SZ basis of the molecules

Name: DFT energies with SZ basis of the molecules
Creator: Technical University of Denmark
Published: 2022-09-08T07:45:36+08:00

DataCite Commons2023-09-29 更新2025-04-10 收录

密度泛函理论计算

分子能量预测

数据链接：

https://data.dtu.dk/articles/dataset/DFT_energies_with_SZ_basis_of_the_molecules/20099114/1 数据链接链接失效反馈

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资源简介：

The energy values of the QM9 molecules with the 76 XC functionals with SZ dataset. This item is part of the collection MultiXC-QM9 with DOI: 10.11583/DTU.c.6185986

提供机构：

Technical University of Denmark

创建时间：

2022-09-08

DFT energies with SZ basis of the molecules

资源简介：

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