BOTnet ACAC 2022 isolated

Energies of the isolated atoms evalauted at the reference DFT settings. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package.

孤立原子的能量在参考DFT设置下进行评估。由长程分子动力学模拟（在300 K温度下，采用朗之万热浴，以半经验GFN2-xTB理论水平）生成的乙酰丙酮数据集。配置在1皮秒的间隔内进行采样，并通过使用ORCA电子结构软件包，采用PBE交换关联泛函、D3分散校正、def2-SVP基组和非常严格的SCF收敛设置，对这些采样得到的配置集进行密度泛函理论的重计算。