Can anyone tell me the Ionization Potential of 5-Nitrouracil? Is there any software available to calculate IP? Any particular reference papers to calculate Ionization Potential for bigger molecules.
The Dmol3 program involving in Material Studio may help to calculate the IP value for large molecules. Actually, i don't know the size of 5-nitrouracil. If you give detail information, i can give better information
I have got details for 5-Nitrouracil in the following page
http://www.chemicalbook.com/ProductChemicalPropertiesCB1457683_EN.htm
Can you calculate Ionization Potential (in eV) for this molecule?
Thanks....
this is not a big size molecule.. you probably calculate it using personal PC. Anyway
If i have enough time to calculate it, i will give value to you.
Okay... Thank You very much for your interest. Please calculate IP if you can....
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