DFT polymorphs PNAS 2022 PBE TS benzene test

Benzene test 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.

苯测试PBE-TS数据集源自《半局部和混合泛函DFT数据集，用于苯、琥珀酸和甘氨酸的聚合物热平衡快照》。采用Quantum Espresso v6.3计算了DFT参考能量和力。计算过程中运用了半局部PBE交换关联泛函、Tkatchenko-Scheffler散度校正、优化后的范德瓦尔斯赝势、Monkhorst-Pack k点网格，最大间距为0.06 x 2π A^-1，以及平面波能量截断为100 Ry的波函数。