The ground state total zero-point electronic energy (E/au), the dipole moment (D.M./Debye), the HOMO (eV), LUMO (eV) the energy gap (E.G./eV), the electronic chemical potential (μ/eV), the chemical hardness (η/eV), the global electrophilicity index (ω/eV) and total hyperpolarizability (β<sub>tot</sub>/a.u.) for gas-phase A1, A2 and A3 using CAM-B3LYP/6-31G* level of theory.
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数据链接：
https://figshare.com/articles/dataset/The_ground_state_total_zero-point_electronic_energy_E_au_the_dipole_moment_D_M_Debye_the_HOMO_eV_LUMO_eV_the_energy_gap_E_G_eV_the_electronic_chemical_potential_eV_the_chemical_hardness_eV_the_global_electrophilicity_index_eV_and_total_hyperpolarizability/3837447数据链接链接失效反馈
官方服务：
资源简介：
Their counterparts for p-nitroaniline (pNA) calculated by using CAM-B3LYP/6-31G* were listed for comparison purposes.
创建时间：
2016-09-16
