Quantum chemical properties of 7-AIH+ (aug-cc-pVDZ)

Collection of quantum chemical properties calculated during the time evolution of the surface hopping dynamics simulations. The set of properties available include:<br><br>- Potential energy for the ground-state surface (S0)- Total energy of the system (Ekin + Epot)- Energy gaps between the different state surfaces (DE10, DE20, DE30, and DE21)<br>- Oscillator strength for electronic transitions (f_01, f_02, and f_03)<br>- Population of each state (Pop0, Pop1, Pop2, and Pop3)<br>- Kinetic energies of each atom<br><br>In addition, there is one column with the trajectory identifier (TRAJ = {1..50}) and another column with the time line of the NAMD simulation. Two binary columns were also added to identify the hopping points between states (Hops_S21 and Hops_S32).

本数据集收录了表面跳跃动力学模拟（surface hopping dynamics simulations）时间演化过程中计算得到的量子化学性质集合。可用性质包括：<br><br>- 基态势能面（S0）的势能<br>- 系统总能量（动能Ekin + 势能Epot）<br>- 不同电子态表面间的能级差（DE10、DE20、DE30及DE21）<br>- 电子跃迁振子强度（f_01、f_02及f_03）<br>- 各电子态的布居数（Pop0、Pop1、Pop2及Pop3）<br>- 各原子的动能<br><br>此外，数据集包含一列轨迹标识符（TRAJ = {1..50}）与一列NAMD模拟的时间轴；另外还增设了两个二分类列，用于标记不同电子态间的跃迁点（Hops_S21与Hops_S32）。