DFT XC BE of H-L Cd-Se Functional Cd-L Gap (intra/intra(L)/inter/inter(L)) (kcal/mol) (eV) PBE 2.783/2.717/2.902/2.846 2.858 -14.447 3.31 MPA 2.773/2.699/3.034/2.843 2.885 -11.763 3.26 HSCH(NH2) PBE 2.767/2.728/2.921/2.845 2.795 -17.920 3.37 Cd13Se13 -COOH B3LYP 2.755/2.702/3.046/2.845 2.856 -14.446 3.28 PBE 2.784/2.724/2.906/2.838 2.850 -14.470 3.34 HSCH2COOH 2.765/2.700/3.046/2.840 2.885 -11.999 3.25 PBE 2.868/2.738/2.739/2.760 -- -- 2.58 Bare B3LYP 2.869/2.732/2.730/2.756 -- -- 2.52 PBE 2.814/2.799/2.938/2.766 2.862 -17.382 2.84 Cd33Se33 Cys B3LYP 2.804/2.763/2.955/2.802 2.874 -12.179 2.80 PBE 2.807/2.762/2.940/2.839 2.878 -13.262 2.85 MPA B3LYP 2.800/2.758/2.949/2.814 2.895 -9.039 2.79
DFT XC Functional BE of Cd-L (kcal/mol) H-L Gap (eV) Cd-Se (intra/intra(L)/inter/inter(L)) Cd13Se13 MPA PBE 2.783/2.717/2.902/2.846 2.773/2.699/3.034/2.843 2.858 2.885 -14.447 -11.763 3.31 3.26 HSCH(NH2) -COOH PBE B3LYP 2.767/2.728/2.921/2.845 2.755/2.702/3.046/2.845 2.795 2.856 -17.920 -14.446 3.37 3.28 HSCH2COOH PBE 2.784/2.724/2.906/2.838 2.765/2.700/3.046/2.840 2.850 2.885 -14.470 -11.999 3.34 3.25 Cd33Se33 Bare PBE B3LYP 2.868/2.738/2.739/2.760 2.869/2.732/2.730/2.756 -- -- -- -- 2.58 2.52 Cys PBE B3LYP 2.814/2.799/2.938/2.766 2.804/2.763/2.955/2.802 2.862 2.874 -17.382 -12.179 2.84 2.80 MPA PBE B3LYP 2.807/2.762/2.940/2.839 2.800/2.758/2.949/2.814 2.878 2.895 -13.262 -9.039 2.85 2.79
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