Full table of calculated transition energies wavelengths oscillator strengths and experimental wavelengths/transition energies

To investigate the applicability of selected time-dependent density functional (TDDFT) methods to the prediction of electronic spectra of substituted 110-anthraquinones.

 

 

 

Examples of optimized geometries (show bond lengths etc.) refer to appendix for full list of optimized Cartesian coordinates.

Full table of calculated transition energies wavelengths oscillator strengths and experimental wavelengths/transition energies

Full table of orbital # assignments and orbital energies orbital energy gaps

Plots of calculated vs. experimental transition energies (6-31G(d) basis set include also 6-311G+(dp) if you were able to complete those calculations).

Plots of orbital energy gap vs. experimental transition energies

Plots of selected orbital isosurfaces illustrating nature of transitions (pp*)

Analysis of above including mean signed errors and rms errors.

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