Cd-Se Distance BE of H-L of L Gap (intra(c)/intra(s)/inter(c)/inter(s)) L N-Se (kcal/mol) (eV) (Å) 2.778/2.693/3.102/2.801 -- -- -- 3.06 Bare Cys 2.764/2.705/3.050/2.822 2.908 3.78 -11.157 3.27 Cd13Se13 MPA 2.773/2.699/3.034/2.843 2.885 -- -11.763 3.26 HSCH(NH2)COOH 2.755/2.702/3.046/2.845 2.856 3.67 -14.446 3.28 HSCH2COOH 2.765/2.700/3.046/2.840 2.885 -- -11.999 3.25 Bare 2.869/2.732/2.730/2.756 -- -- -- 2.52 Cd33Se33 Cys 2.804/2.763/2.955/2.802 2.874 3.79 -12.179 2.80 MPA 2.800/2.758/2.949/2.814 2.895 -- -9.039 2.79
Distance of N-Se (Å) BE of (kcal/mol) H-L Gap (eV) Cd-Se (intra(c)/intra(s)/inter(c)/inter(s)) Cd13Se13 Bare 2.778/2.693/3.102/2.801 -- -- -- 3.06 Cys 2.764/2.705/3.050/2.822 2.908 3.78 -11.157 3.27 MPA 2.773/2.699/3.034/2.843 2.885 -- -11.763 3.26 HSCH(NH2)COOH 2.755/2.702/3.046/2.845 2.856 3.67 -14.446 3.28 HSCH2COOH 2.765/2.700/3.046/2.840 2.885 -- -11.999 3.25 Cd33Se33 Bare 2.869/2.732/2.730/2.756 -- -- -- 2.52 Cys 2.804/2.763/2.955/2.802 2.874 3.79 -12.179 2.80 MPA 2.800/2.758/2.949/2.814 2.895 -- -9.039 2.79 L L
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