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The CPCM is designed to account for the bulk physical properties of the solvent. It does not account for specific solvent-solute interactions. The TDDFT is known to perform well for the computing of charge-transfer excited states between closely spaced moieties. The tandem use of CPCM and TDDFT is currently the most suitable computational approach for the treatment of the solvent effects to the transition metal complexes excited-state energies.
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Geometry optimization in solvents was not achieved. Partial optimizations (change in distance of less than 0.001 A and change in angles of less than 0.01°) followed by TDDFT/CPCM calculation produced excited-state energies that were not in better agreement with the experimental excited-state energies than the excited-state energies based on the gas-phase optimized geometry.
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67
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37049104021
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Sullivan, B. P.; Bolinger, C. M.; Conrad, D.; Vining, W. J.; Meyer, T. J. J. Chem Soc., Chem. Commun. 1985, 1414.
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Sullivan, B.P.1
Bolinger, C.M.2
Conrad, D.3
Vining, W.J.4
Meyer, T.J.5
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69
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0000005792
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O'Toole, T. R.; Sullivan, B. P.; Bruce, M. R. M.; Margerum, L. D.; Murray, R. W.; Meyer, T. J. J. Electroanal. Chem. Interfacial Electrochem. 1989, 259, 217.
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O'Toole, T.R.1
Sullivan, B.P.2
Bruce, M.R.M.3
Margerum, L.D.4
Murray, R.W.5
Meyer, T.J.6
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71
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16244423417
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note
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These assignments were made on the basis of the major contributing excitation. The singlet excited states had contributions from several excitations. For those presented with solid bars, there was a major contributing excitation (with a transition coefficient for the major excitation being higher than the transition coefficient of the other excitations by more than 0.2). For some singlet excited states, however, there was more than one contributing excitation with high transition coefficient. Singlet excited states that contained contributions from several excitations with transition coefficients that were within 0.2 of the major excitation transition coefficient are assigned as mixed singlet excited states and are presented with the symbol O ........ O.
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72
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0347594056
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Makedonas, C.; Mitsopoulou, C. A.; Lahoz, F. J.; Balana, A. I. Inorg. Chem. 2003, 42, 8853-8865.
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Inorg. Chem.
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, pp. 8853-8865
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Makedonas, C.1
Mitsopoulou, C.A.2
Lahoz, F.J.3
Balana, A.I.4
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