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资源简介：
Gaussian Calculation
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创建时间：
2023-06-28
相关数据集
Accurate GW frontier orbital energies of 134 kilo molecules of the QM9 dataset.
A dataset of HOMO/LUMO energies of the QM9 dataset computed at GW level of theory.
DataCite Commons2025-06-01 更新120
cyclopentadienone radical anion
This page, "cyclopentadienone radical anion", is part of the NIST Chemistry WebBook. This site and its contents are part of the NIST Standard Reference Data Program.
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Data for the paper "SITH: A Quantum-Chemical Framework for Predicting Bond De...
This repository contains the data and scripts to reproduce the energy distribution analysis claculated with SITH, which is a novel method that decomposes the total electronic...
B2FIND50
Gaussian Job Archive for C18H23NO3
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
DataCite Commons2020-09-05 更新90
Phenylacetic acid/p-Me-Benzylamine amide monomer, 3a, B3LYP+GD3BJ/Def2-TZVPP, Toluene, iso G =-750.091192 Temp=383.85
Gaussian 16 (C01) calculation
DataCite Commons2025-05-03 更新60
