Entropy contributions of the structures.

Figshare2015-12-02 更新2026-04-29 收录

分子热力学

熵变计算

数据链接：

https://figshare.com/articles/dataset/_Entropy_contributions_of_the_structures_/458969 数据链接链接失效反馈

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All values are in kcal/mol units. Standard errors of corresponding values are given in parentheses.

创建时间：

2015-12-02

BDE-db: A collection of 290,664 Homolytic Bond Dissociation Enthalpies for Small Organic Molecules

化学计算

分子热力学

A database of 290,664 bond dissociation energies for small molecules (10 or fewer heavy atoms) consisting of C, H, O, or N atoms. Enthalpy calculations were carried out using the M06-2X/def2-TZVP func

DataCite Commons2025-06-01 更新380

Gauging the Steric Effects of Silyl Groups with a Molecular Balance

立体位阻效应测量

分子热力学

We present an experimental and computational study of a cyclooctatetraene (COT)-based molecular balance disubstituted with commonly used silyl groups. Such groups often serve as protecting groups and

NIAID Data Ecosystem60

Hexaphenyldisilyl ether, 10, B3LYP+GD3BJ/Def2-TZVPP, G = -2044.592096

量子化学计算

分子热力学

Gaussian 16 (C01) calculation

DataCite Commons2023-07-11 更新60

Data underlying the publication: Enhancing Thermoelectric Output in a Molecular Heat Engine Utilizing Yu-Shiba-Rusinov Bound States

分子热力学

量子物理

This file contains the raw measurement data (*.dat, *.csv) and a python script used to analyse and visiulise the data associated with the publication "Enhancing Thermoelectric Output in a Molecular He

DataCite Commons2025-04-04 更新90

Chelate Cooperativity and Spacer Length Effects on the Assembly Thermodynamics and Kinetics of Divalent Pseudorotaxanes

化学合成

分子热力学

Homo- and heterodivalent crown-ammonium pseudorotaxanes with different spacers connecting the two axle ammonium binding sites have been synthesized and characterized by NMR spectroscopy and ESI mass s

DataCite Commons2025-06-04 更新60

Entropy contributions of the structures.

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