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SAPT(DFT) calculations

Figshare2025-10-02 更新2026-04-28 收录

量子化学计算

分子间相互作用

数据链接：

https://figshare.com/articles/dataset/SAPT_DFT_calculations/30265489 数据链接链接失效反馈

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资源简介：

Input and output files for the SAPT calculations.

应用场景：

创建时间：

2025-10-02

分子间相互作用

化学键理论

Thiols can engage favorably with aromatic rings in S–H/π interactions, within abiological systems and within proteins. However, the underlying bases for S–H/π interactions are not well understood. The

acs.figshare.com2023-05-31 更新150

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

[20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4s trans D2 symmetry dication saddle=2 WFN

化学

量子化学计算

Gaussian Calculation

DataCite Commons2025-06-10 更新60

Charge Density ( ρ b ) and Its Laplacian ( ∇ 2 ρ b ) at BCPs between Substrate and Main Residues at B3LYP/6-31+G (d,p) Level of Theory (a.u.).

电子密度分析

分子间相互作用

Charge Density (ρb) and Its Laplacian (∇2ρb) at BCPs between Substrate and Main Residues at B3LYP/6-31+G (d,p) Level of Theory (a.u.).

NIAID Data Ecosystem20

SAPT(DFT) calculations

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