endo-TS1 replicating G03 lit calc( Lit: E = -823.545644624, G = -823.400723), sphere on 13, ==> re-opt(readfc), E = -823.5462317, G = -823.399837, ΔΔG = +0.55, GN 0.000010283

Name: endo-TS1 replicating G03 lit calc( Lit: E = -823.545644624, G = -823.400723), sphere on 13, ==> re-opt(readfc), E = -823.5462317, G = -823.399837, ΔΔG = +0.55, GN 0.000010283
Creator: Imperial College London
Published: 2024-08-28 08:55:23
License: 暂无描述

DataCite Commons2024-08-28 更新2025-04-16 收录

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https://data.hpc.imperial.ac.uk/resolve/?doi=12902

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资源简介：

Gaussian 16 (C01) calculation. No analytic 2nd derivatives available for G03 solvation model, so FC calculated using numerical 2nd derivatives and used to refine TS via the keyword opt(readfc,ts) in several cycles. TS mode -281.5. Lit value -286.

提供机构：

Imperial College London

创建时间：

2023-07-22

endo-TS1 replicating G03 lit calc( Lit: E = -823.545644624, G = -823.400723), sphere on 13, ==&gt; re-opt(readfc), E = -823.5462317, G = -823.399837, ΔΔG = +0.55, GN 0.000010283

endo-TS1 replicating G03 lit calc( Lit: E = -823.545644624, G = -823.400723), sphere on 13, ==> re-opt(readfc), E = -823.5462317, G = -823.399837, ΔΔG = +0.55, GN 0.000010283