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

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

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