首页/数据集/Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_EDG

Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_EDG

NIAID Data Ecosystem2026-05-01 收录

量子化学计算

有机反应机理

数据链接：

https://zenodo.org/record/8262515 数据链接链接失效反馈

官方服务：

资源简介：

Gaussian 16 (C01) calculation

应用场景：

创建时间：

2023-08-19

多环芳烃光物理性质

量子化学计算

Research data underlying the manuscript "Exploitation of Baird aromaticity and Clar's rule for tuning the triplet energies of polycyclic aromatic hydrocarbons" Content (names of folders and files are

NIAID Data Ecosystem30

Electronic grouping energy levels [22] of N and O atoms.

原子级结构表征

量子化学计算

Electronic grouping energy levels [22] of N and O atoms.

Figshare2020-10-07 更新10

3,5-Ethanoproline - wB97XD/6-31G(d) - DMSO - Syn TS

量子化学计算

催化机理

Calculated as part of PhD thesis titled 'Mechanistic Insights into Organocatalysis', Imperial College London, 2013.

Figshare2013-11-01 更新00

Gaussian Job Archive for C15H21NO4

量子化学计算

分子建模

Archive of work produced using the resources of the Imperial College High Performance Computing Service.

NIAID Data Ecosystem30

Rappe, TS1, cyclopropyl ring closure, cis Def2-TZVPP, syn planar, G = -5379.154883

量子化学计算

环丙烷环闭合反应机理

Gaussian 16 (C01) calculation

Zenodo2025-01-13 更新10

Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_EDG

资源简介：

相关数据集