Datasets for CO2 DA paper

Name: Datasets for CO2 DA paper
Creator: Zhang
Published: 2025-03-18T00:00:00+08:00

Figshare2025-03-18 更新2026-04-08 收录

CO2捕获材料

电子结构计算

数据链接：

https://figshare.com/articles/dataset/Datasets_for_CO2_DA_paper/24313807/3 数据链接链接失效反馈

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资源简介：

A repository for the xyz, energy, HOMO and LUMO energy of functionalized dienes/tetrazines.

提供机构：

Zhang

创建时间：

2025-03-18

BNDPKG. A package of programs for the calculation of electronic energy bands by the LCGO method

电子结构计算

晶体能带模拟

Abstract Title of program: BNDPKG Catalogue number: ACXZ Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland (see application form in this issue) Computer: IBM 36

NIAID Data Ecosystem80

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

DataCite Commons2021-02-04 更新60

Materials Data on Na3CoO3 by Materials Project

计算材料学

电子结构计算

DataCite Commons2021-02-04 更新30

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 Li4Co7(OF7)2 by Materials Project

材料设计

电子结构计算

DataCite Commons2021-02-04 更新30

Datasets for CO2 DA paper

资源简介：

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