Quantum chemistry structures and properties of 33k BNPAH molecules

Select property Out of plane deviation [0, 12.23] Å       Units       Angstrom Dipole moment [0, 25.54] D       Units          Debye Atomization energy [66.17, 234.27] eV       Units        kcalmol⁻¹ eV kJmol⁻¹ Ha Atomization energy per electron [0.97, 1.40] eV       Units        kcalmol⁻¹ eV kJmol⁻¹ Ha EHOMO [-6.69, -3.27] eV       Units        kcalmol⁻¹ eV kJmol⁻¹ Ha ELUMO [-3.97, -0.35] eV       Units        kcalmol⁻¹ eV kJmol⁻¹ Ha HOMO-LUMO gap [0.08, 6.35] eV       Units        kcalmol⁻¹ eV kJmol⁻¹ Ha BNPAH-Parent atomization energy difference [-28.63, -2.18] eV       Units        kcalmol⁻¹ eV kJmol⁻¹ Ha BNPAH-Parent HOMO-LUMO gap differnece [-3.96, 2.14] eV       Units        kcalmol⁻¹ eV kJmol⁻¹ Ha Select the property for sorting  Out of plane deviation Dipole moment Atomization energy Atomization energy per electron E(HOMO) E(LUMO) HOMO-LUMO gap BNPAH-Parent atomization energy difference BNPAH-Parent HOMO-LUMO gap differnece Select the order for sorting  Ascending Descending Select stoichiometry #H #C #N #B Select Atoms H C N B

For more details see: The Chemical Space of B, N-substituted Polycyclic Aromatic Hydrocarbons: Combinatorial Enumeration and High-Throughput First-Principles Modeling, S. Chakraborty, P. Kayastha, R. Ramakrishnan, J. Chem. Phys., 150 (2019) 114106 (1-14).