Nature Of Transitions
I need a writer to write my Results, Discussion and Conclusion for me I have sent a Sample method as i have already wrote my introduction and method. The only Difference is that I used B3LYP Hybrid Functional (the writer should get familiar with it) . Here are the main headings and point you should be focused on talking more about:Results and discussion: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 energiesFull table of orbital # assignments and orbital energies, orbital energy gapsPlots 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 energiesPlots of selected orbital isosurfaces illustrating nature of transitions (pàp*)Analysis of above including mean 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 errors etc. Conclusions: Did the TDDFT calculations correlate well with experiment, how does this compare between functionals? Which was the best functional (consider correlation and accuracy). Effect of basis sets (if 6-311+G(d,p) calculations were performed). How does this compare to correlation with orbital energy gaps? What could be done to obtain more accurate results (e.g. larger basis sets).