The invention discloses a high-
throughput calculation method of an
electrolyte electrochemical window considering the influence of anions and cations, and belongs to the technical field of
quantum chemistry calculation and
new energy materials. A molecular structure is optimized, electrostatic potential of the molecular structure is calculated, a maximum value (minimum value) point of the electrostatic potential is combined with negative (positive) ions to construct a structure file in which a
solvent is combined with the negative (positive) ions, the constructed structure file is imported in batches, high-flux optimization calculation is repeated, and energy corresponding to each structure file is output. An optimized structure combined with anions is obtained, the number of electrons is reduced by 1, and the number of
spinning electrons is correspondingly modified; and obtaining an optimized structure combined with cations, adding 1 to the number of electrons, correspondingly modifying the number of
spinning electrons, importing all structure files in batches, repeating high-
throughput optimization calculation, and outputting energy corresponding to each structure file. And substituting the energy of the
ground state, the
oxidation state and the reduction state into a
Nernst equation to calculate the oxidation-
reduction potential of the molecule. According to the invention, beneficial help is provided for
electrolyte design.