Endo_TS1, B2PLYPD3/Def2-QZVPP, superfine, SCRF=DCM, G = -823.137952, ΔG = 5.5, GN 0.000007396, ΔΔG = 0.45 kcal/mol.

Name: Endo_TS1, B2PLYPD3/Def2-QZVPP, superfine, SCRF=DCM, G = -823.137952, ΔG = 5.5, GN 0.000007396, ΔΔG = 0.45 kcal/mol.
Creator: Imperial College London
Published: 2024-08-28 08:55:24
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DataCite Commons2024-08-28 更新2025-04-16 收录

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资源简介：

G = -823.137952 => @195K -823.121956 and 13-d -823.124642 d-14 -823.125245 DG exo-endo 0.35 kcal/mol Endo -823.132891 13-d @250 Exo G = -823.133522 14-d @250 endo-exo = 0.396 Ratio exo/endo = 2.47 @ 195K Ration exo/endo = 2.22 @ 250K

提供机构：

Imperial College London

创建时间：

2023-07-29