Evaluation of the B3LYP hybrid functional for the calculations of vertical excitation in anthraquinones
I DO NOT NEED ANY OF THE EXTRA INFORMATION AND PLEASE DO NOT INCLUDE AND IMAGE THAT IS NOT FROM THIS EMAIL, I HAVE WRITTEN REALLY STRICT INSTRUCTIONS ON WHAT TO WRITE. I WILL ALSO INCLUDE THE EXPERIMENT PROCEDURE AND THE OVERVIEW OF THE WHOLE EXPERIMENT AND ALSO AN SAMPLE METHODOLOGY OF THE EXPERIMENT. I HAVE ALREADY WROTE THE INSTRUCTIONS AND THE METHODOLOGY I JUST NEED YOU TO WRITE THE FOLLOWING:
The only titles I need you to you is Results and Discussion.
The Sub-titles should be:
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 (This file will be attached in Excel 1 all I need you to do is just discuss it)
Full table of orbital # assignments and orbital energies, orbital energy gaps (This file is attached as wavelength comparising, Just a brief discussion about it)
Plots of calculated vs. experimental transition energies (6-31G(d) basis set (smaller basis set) include also 6-311G+(d,p)(larger basis set). These graphs are attached i just need you to describe the tables and diagrams, and mainly compare the functionals based on the r squared, RMS error and average signed error
Plots of orbital energy gap vs. experimental transition energies (This file is attached as oribtal 62 and orbital 63, I just need you to talk about the change in transition energy)
Plots of selected orbital isosurfaces illustrating nature of transitions (pp*)
Analysis of above including mean signed errors and rms errors. (This table is attached as comparising)
Table comparing R2, average signed errors and rms errors for your functional vs. other functionals. (This table is attached as comparising)
Discuss correlation vs. accuracy, trends in errors etc. (The Correlation vs accuracy, trends in errors will be attached, just need to talk about the differences with other functional group)