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Questions related from Parvin Beigiazaraghbelagh
Hi, Is there any simple way which can draw organic reactions mechanism in the articles with out drawing steps one bye one ?
21 April 2023 3,660 2 View
Hi I have question about using method and basis set for optimization: Is it correct? for example I use hf/3-21g for optimization my molecule and after that I use optimize molecule and then put (...
12 February 2023 2,345 2 View
If I want to set my calculation in diffrent temprature and calculate for example gap of homo lumo for organic campound whats is the formula ? it is correct ? b3lyp/6-311++g** pop=full...
09 February 2023 5,965 0 View
What is diffrent between mulliken charge and natural atomic charge in gaussian calculation result ? when we talk about mulliken charge of the for example para bromo benzaldehyde after we...
08 February 2023 8,425 0 View
What is the best method to calculate the HOMO LUMO GAP in solvent condition and with out solvent condition ?
05 February 2023 3,387 6 View
my main question is about which HOMO LUMO energy is correct ? 1-when calculate in the gaussian and after that we can see alpha virt and alpha oct in the notepad ? 2-or when we open the out file...
04 February 2023 782 2 View
I save file in hyperchem as a hyperchem (HIN) but i can't open it in gauss view and I face with that error that I show on the top .
01 February 2023 6,350 1 View
