相关数据集
Research Data for "Exploitation of Baird aromaticity and Clar's rule for tuning the triplet energies of polycyclic aromatic hydrocarbons"
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.
Electronic grouping energy levels [22] of N and O atoms.
Figshare2020-10-07 更新10
3,5-Ethanoproline - wB97XD/6-31G(d) - DMSO - Syn TS
Calculated as part of PhD thesis titled 'Mechanistic Insights into Organocatalysis', Imperial College London, 2013.
Figshare2013-11-01 更新00
Gaussian Job Archive for C15H21NO4
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
NIAID Data Ecosystem30
Replication Data of Kästner group for: "Determination of Accessibility and Sp...
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and the conformational sampling. Furthermore, the...
B2FIND10
