Bimal Kumar Raut

2 Questions 6 Answers 0 Followers

Questions related from Bimal Kumar Raut

Can we perform QSAR analysis for 12 compounds?

Hello, I am Willing to perform a QSAR analysis. Meanwhile, I have only 12 compounds in my library. On analysis, I found a good r2 value of 0.97 and s strong correlation diagram between...

05 May 2023 3,420 4 View

Which basis set should I use to calculate Homo-lumo band gap in B3LYP dft calculation?

I am working on calculating the homo lumo band gap of some compounds for catalytic protein-ligand using 6-31G basis set. However, I find some of the papers using 6-31G(d) and 6-31G(d, p). Which...

29 April 2023 1,234 2 View