o-Cl-Ph-B 3B + 3A, acyclic, Def2-TZVPP, G = -4197.420481 (Reactants -4,197.462894) DG = 26.6

Name: o-Cl-Ph-B 3B + 3A, acyclic, Def2-TZVPP, G = -4197.420481 (Reactants -4,197.462894) DG = 26.6
Creator: Imperial College London
Published: 2025-06-06 07:00:43
License: 暂无描述

DataCite Commons2025-06-06 更新2025-04-16 收录

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https://data.hpc.imperial.ac.uk/resolve/?doi=12472

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资源简介：

Gaussian 16 (C01) calculation. Isotope calculations python3 /usr/local/bin/Kinisot.py acyclic-reactant.log acyclic-ts.log --iso "56 58 57 74 89 92 105 106" -t 298.15 > TS-acyclic.txt and python3 /usr/local/bin/Kinisot.py acyclic-reactant.log acyclic-ts.log --iso "1" -t 298.15 > TS-acyclic-13C.txt

提供机构：

Imperial College London

创建时间：

2023-04-14