Index

A

atomic_numbers: list[int]

C

charge: float

E

enthalpy_energy: float

entropy: float

F

frequencies: list[float]

G

geometric_data: list[list[float]]

gibbs_energy: float

H

heat_capacity: float

I

id: str

L

lmo_bond_order_matrix: list[list[float]]

M

molecular_mass: float

N

n_atoms: int natural_atomic_charges: list[float] natural_electron_configuration: list[list[float]]

natural_electron_population: list[list[float]] nbo_data: list[list] nlmo_bond_order_matrix

P

polarisability: float

S

sopa_data: stoichiometry: str svp_dipole_moment: float

svp_dispersion_energy: float svp_electronic_energy: float svp_occupied_orbital_energies svp_virtual_orbital_energies

T

tzvp_dipole_moment: float tzvp_dispersion_energy: float

tzvp_electronic_energy: float tzvp_occupied_orbital_energies: list[float] tzvp_virtual_orbital_energies: list[float]

W

wiberg_bond_order_matrix: list[list[float]]

Z

zpe_correction: float