Hello,
I am looking to calculate the most accurate data for the cations, neutral molecule, and anions of carbon monoxide. At this point I have some preliminary data using empirical and ab inito methods. I have made progress where I have data showing the gaseous neutral molecule of CO around 2143 (cm-1) and CO (2-) around zero where the molecule dissociates; scaling factors are being used for each method tried. I have no one method able to calculate results that match published data as of yet; the best results are coming from different methods and so no one method has stood out yet. I am wanting to expand my search for calculating better results and am turning to DFT. What recommendations might anyone have to calculate the most accurate data for carbon monoxide data: CO (2+), CO (1+), CO, CO (1-) and CO (2-) ions and molecule? Any recommendations? I have some in mind but am asking for others opinions. Thank you for your time.
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