Table .3. Decomposition of the representative TDDFT excited-states of CdnSen (‘n’ = 6, 13) with four ligands and bare Cd33Se33. A full list of transition states of capped Cd6Se6 is in Table A. 3. State Energy Oscillator Ligands Composition System Index (eV) Strength -- 3 2.66 0.0684 97% H-2 (Se 4p) (Cd 5s, Se Cd6Se6 — 5s) 9 3.15 0.0768 61% H-7 (Se 4p) — Cys 3 2.84 0.0635 84% H-2 (Se 4p) (Cd 5s, — Se4p) 8 3.37 0.1294 55% H-7 (Se 4p) — MPA 3 2.86 0.0673 96% H-2 (Se 4p) L (Cd 5s, Se — 5s) 9 3.38 0.1362 85% H-5 (Se 4p) L — SHCH(NH2)COOH 3 2.89 0.0682 96% H (Se 4p) L (Cd 5s, Se 5s) — 9 3.40 0.1059 69% H-5 (Se 4p) L — 3 2.85 0.0649 96% H-2 (Se 4p) L (Cd 5s, Se SHCH2COOH — 5s)
Table .3. Decomposition of the representative TDDFT excited-states of CdnSen (‘n’ = 6, 13) with four ligands and bare Cd33Se33. A full list of transition states of capped Cd6Se6 is in Table A. 3. System Ligands State Index Energy (eV) Oscillator Strength Composition Cd6Se6 -- 3 2.66 0.0684 97% H-2 (Se 4p) — (Cd 5s, Se 5s) 9 3.15 0.0768 61% H-7 (Se 4p) — Cys 3 2.84 0.0635 84% H-2 (Se 4p) — (Cd 5s, Se4p) 8 3.37 0.1294 55% H-7 (Se 4p) — MPA 3 2.86 0.0673 96% H-2 (Se 4p) — L (Cd 5s, Se 5s) 9 3.38 0.1362 85% H-5 (Se 4p) — L SHCH(NH2)COOH 3 2.89 0.0682 96% H (Se 4p) — L (Cd 5s, Se 5s) 9 3.40 0.1059 69% H-5 (Se 4p) — L SHCH2COOH 3 2.85 0.0649 96% H-2 (Se 4p) — L (Cd 5s, Se 5s)
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