Embedding Potentials Of Aqueous 4-Nitrophenolate
收藏Zenodo2020-09-19 更新2026-06-04 收录
下载链接：
https://zenodo.org/record/1149071
下载链接
链接失效反馈官方服务：
资源简介：
M0P2 and M2P2 embedding potentials for polarizable density embedding and polarizable embedding calculations based on the QM/MM-MD trajectory of aqueous 4-nitrophenolate.
The potentials were calculated with the B3LYP/aug-cc-pVDZ method in the Molcas 8.2 program using the LoProp approach. Before the local property calculations the basis set has been recontracted to atomic natural orbital form.
Details and the trajectory from the simulation can be found here: https://zenodo.org/record/1043593
提供机构：
Zenodo创建时间：
2018-01-16
