TS1 Cp2TiS5 + S2Cl2, gas phase, Def2-QZVPP on Ti , G = -4943.798931

Name: TS1 Cp2TiS5 + S2Cl2, gas phase, Def2-QZVPP on Ti , G = -4943.798931
Creator: Imperial College London
Published: 2025-06-03 07:00:32
License: 暂无描述

DataCite Commons2025-06-03 更新2025-05-17 收录

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https://data.hpc.imperial.ac.uk/resolve/?doi=15191

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资源简介：

Gaussian 16 (C01) calculation. Geometry re-optimisation with a SCRF/CPCM=DCM field applied results in TS2, G = -4943.827519 or DF = -17.9 kcal/mol

提供机构：

Imperial College London

创建时间：

2025-05-06