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For each aldehyde, respective orbital energies ( E LUMO and E HOMO ) were obtained from ground state equilibrium geometries with DF B3LYP6-31G* in water from 6-31G* initial geometries and were used to calculate the electrophilic index () as described in LoPachin et al
10.1038/s41420-023-01425-x 43 GengX.WangY.LiH.SongL.LuoC.GuX.et al (2024)
2014;3:e03346
