首页/数据集/DMSO + oxalyl chloride, TS2 for pseudorotation to convert eq Cl to ax Cl, Def2-TZVPP, G = -1700.477737 ==> oxalyl rotamer G = -1700.476097 IRC

DMSO + oxalyl chloride, TS2 for pseudorotation to convert eq Cl to ax Cl, Def2-TZVPP, G = -1700.477737 ==> oxalyl rotamer G = -1700.476097 IRC

Mendeley Data2024-03-27 更新2024-06-28 收录

量子化学计算

反应机理

数据链接：

https://data.hpc.imperial.ac.uk/resolve/?doi=13165 数据链接链接失效反馈

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资源简介：

Gaussian 16 (C01) calculation

高斯16（C01）计算

应用场景：

创建时间：

2023-09-12

反应机理

动力学

We presented a theoretical study on the detailed reaction mechanism and kinetics of the HNCS molecule with the OH-. The barrierless minimum energy path and the most favorable entrance channel have bee

DataCite Commons2020-08-31 更新70

2k_TDDFT_E_f_compound_2.zip

激子态

量子化学计算

2001 geometries of (10-phenylacridin-9(10H)-ylidene)malononitrile in xyz format and reference TDDFT (ωB97XD/def2-SVP) values for 30 excitation energies and oscillator strengths at each geometry. Geome

DataCite Commons2020-08-25 更新40

DFT single point calculations for the g3/05 test set

量子化学计算

机器学习化学

Single point calculations using DFT for the molecules present in the G3/05 test set. These calculations were used to train AI models to predict the best functional to be used in the determination of h

DataCite Commons2026-02-27 更新10

C2 G = -75.790395

量子化学计算

分子能量优化

Gaussian 16 (C01) calculation

DataCite Commons2022-03-08 更新40

Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes

量子化学计算

超分子相互作用能

We report an implementation of extended symmetry-adapted perturbation theory (XSAPT) in the atomic orbital basis, extending this method to systems where the monomers are large. In our “XSAPT(KS)” app

Figshare2018-05-02 更新20

DMSO + oxalyl chloride, TS2 for pseudorotation to convert eq Cl to ax Cl, Def2-TZVPP, G = -1700.477737 ==> oxalyl rotamer G = -1700.476097 IRC

资源简介：

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