QCxMS prediction of alkyl halides comparison of GFN1-xTB and GFN2-xTB

Name: QCxMS prediction of alkyl halides comparison of GFN1-xTB and GFN2-xTB
Creator: Research Centre for Toxic Compounds in the Environment
Published: 2024-03-19T00:00:00+08:00

Zenodo2024-03-19 更新2026-04-07 收录

计算质谱模拟

理论方法比较

数据链接：

https://zenodo.org/doi/10.5281/zenodo.10839047 数据链接链接失效反馈

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资源简介：

Exported Galaxy history containing spectral matching results to compare QCxMS predictions of alkyl halides using GFN1-xTB and GFN2-xTB against their high resolution experimental spectra.

提供机构：

Research Centre for Toxic Compounds in the Environment

创建时间：

2024-03-19

QCxMS prediction of alkyl halides comparison of GFN1-xTB and GFN2-xTB

资源简介：

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