Quantum chemical properties of 6-AIH+ (cc-pVDZ)

Collection of quantum chemical properties calculated during the time evolution of the surface hopping dynamics simulations. The set of available properties include:- 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)- Oscillator strength for electronic transitions (f01, f02, and f03)- Population of each state (Pop0, Pop1, Pop2, and Pop3)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).

本数据集为表面跳跃动力学模拟（surface hopping dynamics simulations）的时间演化过程中计算得到的量子化学性质集合。可用性质集合包括：
- 基态电子表面（S0）的势能
- 系统总能量（动能与势能之和，即Ekin + Epot）
- 不同电子态表面间的能级差（DE10、DE20、DE30及DE21）
- 电子跃迁的振子强度（f01、f02及f03）
- 各电子态的布居数（Pop0、Pop1、Pop2及Pop3）
此外，数据集包含一列轨迹标识符（TRAJ = {1..50}）以及一列非绝热分子动力学（Nonadiabatic Molecular Dynamics, NAMD）模拟的时间序列。还新增了两列二进制列，用于标识电子态间的跳跃点（Hops_S21与Hops_S32）。