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Raw Data for "Automated Bonding Analysis with Crystal Orbital Hamilton Populations"

Zenodo2022-03-21 更新2026-04-07 收录

化学键分析

量子化学计算

数据链接：

https://zenodo.org/record/6373368 数据链接链接失效反馈

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资源简介：

Raw data corresponding to the following paper: 10.1002/cplu.202200123

应用场景：

提供机构：

BAM

创建时间：

2022-03-21

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

Research Data Supporting "Theory and Implementation of a Novel Stochastic Approach to Coupled Cluster"

量子化学计算

耦合簇蒙特卡洛

Research data supporting "Theory and Implementation of a Novel Stochastic Approach to Coupled Cluster". This dataset includes all outputs for diagrammatic Coupled Cluster Monte Carlo simulations on sy

Zenodo2020-08-24 更新10

Global modelling of the observed line positions for the spectra of ultraviolet bands: Dunham coefficients for the A 2 Σ + excited state of the 16 OH molecule

分子光谱学

量子化学计算

A global treatment of the available experimental data on transition frequencies both in the A2Σ+state and in the A2Σ+−X2Π, and B2Σ+−A2Σ+ electronic systems of 16OH molecule was carried out. In this an

NIAID Data Ecosystem10

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

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