TS for 2,3-epoxidation of 1,3-di-tert-butyl bromoallene, QZVP basis set.

Name: TS for 2,3-epoxidation of 1,3-di-tert-butyl bromoallene, QZVP basis set.
Creator: Imperial College London
Published: 2016-04-28T16:48:20+08:00

DataCite Commons2024-12-09 更新2025-04-16 收录

量子化学计算

有机反应机理

数据链接：

https://data.hpc.imperial.ac.uk/resolve/?doi=444 数据链接链接失效反馈

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资源简介：

Gaussian calculation for the transition state for the epoxidation of 1,3-di-tert-butyl allene by dimethyl dioxirane, using the keywords # wb97xd/QZVP scrf=(cpcm,solvent=acetone) opt(calcfc,ts,noeigentest,cartesian) freq integral=grid=ultrafine

提供机构：

Imperial College London

创建时间：

2016-04-28

TS for 2,3-epoxidation of 1,3-di-tert-butyl bromoallene, QZVP basis set.

资源简介：

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