首页/数据集/DMSO clusters: QTAIM analysis dataset

DMSO clusters: QTAIM analysis dataset

Mendeley Data2026-04-18 收录

电子密度分析

溶剂簇量子化学

数据链接：

https://data.mendeley.com/datasets/bwfjhvkhcz 数据链接链接失效反馈

官方服务：

资源简介：

The data contains the QTAIM properties of the DMSO clusters. Critical points and their related properties are provided in the attached spreadsheet excel file.

应用场景：

创建时间：

2022-02-21

电子密度分析

量子化学计算

QM9 molecules calculated with VASP using Atomic Simulation Environment with the following parameters: Vasp(xc='PBE', istart=0, algo='Normal', icharg=2, nelm=180, ispin=1, nelmdl=6, isym=0, lcorr=True,

DataCite Commons2023-07-10 更新100

ESR electron density data

电子自旋共振

电子密度分析

Electron density data from the ESR

Figshare2019-11-18 更新50

Experimental Electron Density and Neutron Diffraction Studies on the Polymorphs of Sulfathiazole

药物多晶型晶体学

电子密度分析

High resolution X-ray diffraction data on forms I–IV of sulfathiazole and neutron diffraction data on forms II–IV have been collected at 100 K and analyzed using the Atoms in Molecules topological app

NIAID Data Ecosystem40

Localization densities of the Nup84 complex models

核孔复合体

电子密度分析

Localization densities of models of the Nup84 subcomplex of the Saccharomyces cerevisiae Nuclear Pore Complex. While the original modeling included generation of localization densities, these were n

NIAID Data Ecosystem60

Can a Formally Zwitterionic Rhodium(I) Complex Emulate the Charge Density of a Cationic Rhodium(I) Complex? A Combined Synchrotron X-ray and Theoretical Charge-Density Study

电子密度分析

过渡金属配合物催化

The molecular electron densities of structurally related cationic ([(κ2-3-PiPr2-2-NMe2-indene)Rh(COD)](CF3SO3), [1c](CF3SO3)) and formally zwitterionic ([(κ2-3-PiPr2-2-NMe2-indenide)Rh(COD)], 1z

NIAID Data Ecosystem50

DMSO clusters: QTAIM analysis dataset

资源简介：

相关数据集