PubChemQC3M README

Name: PubChemQC3M README
Creator: Cook, Cameron
Published: 2024-12-19T00:00:00+08:00

Figshare2024-12-19 更新2026-04-08 收录

量子化学计算

分子性质预测

数据链接：

https://figshare.com/articles/dataset/PubChemQC3M_README/28063049/1 数据链接链接失效反馈

官方服务：

资源简介：

Instructions for how the PubChemQC3M dataset was generated from the entire PubChemQC database.

提供机构：

Cook, Cameron

创建时间：

2024-12-19

Research Data for "Exploitation of Baird aromaticity and Clar's rule for tuning the triplet energies of polycyclic aromatic hydrocarbons"

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

Mass spectrometric and quantum chemical treatments of molecular and ionic interactions of flavonoid-glycosides - a stochastic dynamic approach (SUPPORTING INFORMATION)

黄酮苷质谱分析

量子化学计算

Quantum chemical ab initio and DFT data on charged tautomers of mass spectrometric species at m/z 111, 153 and 579 of a flavonoid- O -glycoside involving frequency analysis of gas-phas

Zenodo2021-05-16 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

Research data supporting "Geometric direct minimization for low-spin restricted open-shell Hartree–Fock"

量子化学计算

开壳层Hartree–Fock方法

Numerical data and plotting scripts for regenerating figures in the article "Geometric direct minimization for low-spin restricted open-shell Hartree–Fock". See README for more details.

Zenodo2025-08-04 更新00

PubChemQC3M README

资源简介：

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