DFT calculated HOMO, LUMO energies, Ionisation potentials (Ip) and Electron affinity (EA) of studied aryldimesityl borane(DMB) derivative calculated.
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https://figshare.com/articles/dataset/_DFT_calculated_HOMO_LUMO_energies_Ionisation_potentials_Ip_and_Electron_affinity_EA_of_studied_aryldimesityl_borane_DMB_derivative_calculated_/1262892
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aΔ(HOMO) = E(HOMO DMB derivative) – E(HOMODMB),bΔ(LUMO) = E(LUMO DMB derivative) – E(HOMODMB),cIp = E+(G)0- E0(G)0 and dEA(eV) = E-(G)0- E0(G)0.DFT calculated HOMO, LUMO energies, Ionisation potentials (Ip) and Electron affinity (EA) of studied aryldimesityl borane(DMB) derivative calculated.
创建时间：
2015-12-02
