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Spectrum of 1,4-dinitrotetramethylbenzene

Posted: Wed Jan 05, 2022 10:07 am
by tj@bc

Hello all--I was trying to simulate this spectrum from the literature, just because it looked interesting. I have attached the article, as well as my first attempt. Any guidance will be much appreciated!

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spectrum.png
spectrum.png (356.65 KiB) Viewed 154830 times
simulation attempt.png
simulation attempt.png (85.99 KiB) Viewed 154830 times
molecule.png
molecule.png (27.45 KiB) Viewed 154830 times

Re: Spectrum of 1,4-dinitrotetramethylbenzene

Posted: Fri Jan 07, 2022 11:20 am
by katarkon

You have to use additional simulation function exchange(). See file exchange topics viewtopic.php?f=8&t=309 and viewtopic.php?f=8&t=465
Good luck.