DFT_polymorphs_PNAS_2022_PBE_TS_benzene_validation
收藏DataCite Commons2024-03-28 更新2025-04-09 收录
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https://materials.colabfit.org/id/DS_8ou78o18mvfz_0
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资源简介：
Benzene validation PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and glycine". DFT reference energies and forces were calculated using Quantum Espresso v6.3. The calculations were performed with the semi-local PBE xc functional, Tkatchenko-Scheffler dispersion correction, optimised norm-conserving Vanderbilt pseudopotentials, a Monkhorst-Pack k-point grid with a maximum spacing of 0.06 x 2π A^-1, and a plane-wave energy cut-off of 100 Ry for the wavefunction.
提供机构：
ColabFit
创建时间：
2024-03-28
