Prediction of HOMO & LUMO Energies

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npj Comput. Mater., 8, 147 (2022)
More Accurate Model at Deep4Chem

Chromophore (SMILES) :		Draw
Solvent (SMILES) :		Draw	===Select Solvent===Direct InputGasSolid DichloromethaneAcetonitrileToluene ChloroformTHFMethanol EthanolDMSOCyclohexane WaterDMFHexane Ethyl Acetate1,4-dioxaneAcetone Benzenei-propanolDiethylether n-butanoln-propanol

Run

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Result

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HOMO & LUMO

HOMO (eV)	LUMO (eV)