Swern oxidation, React- endo, B3LYP+GD3+BJ/Def2-QZVPP, SCRF= IEFPCM, chloroform on its own, G = -1419.460633

Name: Swern oxidation, React- endo, B3LYP+GD3+BJ/Def2-QZVPP, SCRF= IEFPCM, chloroform on its own, G = -1419.460633
Creator: Imperial College London
Published: 2024-08-08 09:00:33
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DataCite Commons2024-08-08 更新2025-04-16 收录

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https://data.hpc.imperial.ac.uk/resolve/?doi=13272

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资源简介：

Gaussian 16 (C01) calculation. Reactant G = -2243.116298. CHCl3 on its own -1419.460633 Reactant without CHCl3 G = -823.659964. Sum of reactant components on their own -2,243.120597 DDG = -2.70 kcal/mol. k (@250.15K) = 228:1.

提供机构：

Imperial College London

创建时间：

2023-09-17