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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 excitedstates between closely spaced moieties
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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 excitedstates between closely spaced moieties.
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Geometry optimization in solvents was not achieved. Partial optimizations change in distance of less than 0.001 Å 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 gasphase optimized geometry
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Geometry optimization in solvents was not achieved. Partial optimizations (change in distance of less than 0.001 Å 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 gasphase optimized geometry.
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+ was optimized using the procedure described in the Computational section and is available in Supporting Information Table S1
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+ was optimized using the procedure described in the Computational section and is available in Supporting Information Table S1.
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correction factor is within the range reported for correction of B3LYP computed vibrational frequencies for positive transition metal complex ions as outlined in the following
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