3a-4 in thf with Li ions, amine with PT NHN and extra amine, TS4, Def2-TZVPP G = -1298.673141, DG = 26.9

Name: 3a-4 in thf with Li ions, amine with PT NHN and extra amine, TS4, Def2-TZVPP G = -1298.673141, DG = 26.9
Creator: Imperial College London
Published: 2025-05-28 13:30:32
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DataCite Commons2025-05-28 更新2025-04-16 收录

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资源简介：

Gaussian 16 (C01) calculation. G = -1298.688068 @339K. DG = 27.2 kcal/mol @339K. DDG (no Li) = 5.1 kcal/mol @ 339K.

提供机构：

Imperial College London

创建时间：

2022-10-24