H3O.6H2O 311++G(d,p)/SCRF=water G = -535.447476 Total G = -1,070.004539 DG = -1.2 vs contact ion pair

Name: H3O.6H2O 311++G(d,p)/SCRF=water G = -535.447476 Total G = -1,070.004539 DG = -1.2 vs contact ion pair
Creator: Imperial College London
Published: 2021-03-22T10:06:25+08:00

DataCite Commons2021-04-08 更新2025-04-16 收录

量子化学计算

溶剂化自由能

数据链接：

https://data.hpc.imperial.ac.uk/resolve/?doi=8009 数据链接链接失效反馈

官方服务：

资源简介：

Gaussian Calculation. Separation energy for ion pair from 3.3A to infinity = 1.1 kcal/mol.

提供机构：

Imperial College London

创建时间：

2021-03-22

H3O.6H2O 311++G(d,p)/SCRF=water G = -535.447476 Total G = -1,070.004539 DG = -1.2 vs contact ion pair

资源简介：

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