首页/数据集/All structures for electronic coupling

All structures for electronic coupling

Zenodo2024-05-31 更新2026-04-07 收录

电子耦合计算

量子化学结构优化

数据链接：

https://zenodo.org/doi/10.5281/zenodo.11398276 数据链接链接失效反馈

官方服务：

资源简介：

These optimized structures provided the correct active space, enabling us to perform the coupling calculations accurately.

应用场景：

创建时间：

2024-05-31

半导体界面电荷转移

电子耦合计算

One principal parameter determining charge transfer rates between molecules and metals is the electronic coupling strength between the discrete electronic states of the molecule and the band states of

NIAID Data Ecosystem60

CaCO3(H2O)6 minima obtained at HF and MP2 levels

量子化学结构优化

水合碳酸钙计算

CaCO3(H2O)6 optimized structures, obtained at the HF/6-31G* and MP2/6-311++G** levels. Electronic energy and ZPE included in each file.

NIAID Data Ecosystem60

CO3(II)(H2O)4 minima obtained at HF and MP2 levels

量子化学结构优化

水合离子构型

CO3(II)(H2O)4 optimized structures, obtained at the HF/6-31G* and MP2/6-311++G** levels. Electronic energy and ZPE included in each file.

NIAID Data Ecosystem40

Diberyllocene: xyz-coordinates of optimized structures

金属有机化学

量子化学结构优化

The complex diberyllocene, CpBeBeCp (Cp = cyclopentadienyl anion), has been the subject of numerous chemical investigations over the past five decades, yet has eluded experimental characterization. He

NIAID Data Ecosystem60

(P1)Ni 5-member nickelalactone, 2NiP1, geometry optimisation (def2tzvpp, B3LYP)

有机化合物计算

量子化学结构优化

Gaussian 16 AVX2 version and C01 revision geometry optimisation

DataCite Commons2024-05-08 更新40