CLPO analysis of the 7101 dataset

Figshare2018-11-27 更新2026-04-29 收录

电子结构计算

分子轨道调节

数据链接：

https://figshare.com/articles/dataset/CLPO_analysis_of_the_7101_dataset/7387322 数据链接链接失效反馈

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资源简介：

JANPA log files used in the study "The maximum occupancy condition for the localized property-optimized orbitals"

创建时间：

2018-11-27

Metadata record for: Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

分子晶体学

电子结构计算

This dataset contains key characteristics about the data described in the Data Descriptor Atomic structures and orbital energies of 61,489 crystal-forming organic molecules. Contents:

NIAID Data Ecosystem70

Materials Data on AlSi2HC6NCl3 by Materials Project

计算材料科学

电子结构计算

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For

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Materials Data on RbMnO4 by Materials Project

计算材料科学

电子结构计算

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Materials Data on Li4V3P8O29 by Materials Project

计算材料科学

电子结构计算

DataCite Commons2021-02-04 更新70

Materials Data on Te2MoW3(Se2S)2 by Materials Project

计算材料科学

电子结构计算