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+(d,p) 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 (pàp*)
Analysis of above includingmean signed errors and rms errors.
Table comparing R2, average signed errors and rms errors for your functional vs. other functionals.
Discuss correlation vs. accuracy, trends in errorsetc.