Mustafa Karakaya

3 Questions 1 Answers 0 Followers

Questions related from Mustafa Karakaya

Why the M06 predicts a greater value than the other functionals (B3LYP) in binding energy calculations?

Hi all, Is the M06 metodology a popular approach in binding energy calculations of dimer form? Why the M06 method have greater values than the other functionals (B3LYP) in counterpoise binding...

27 July 2016 2,262 4 View

Why some peaks in the experimental IR and Raman spectra are missing?

Why some peaks in the experimental IR and Raman spectra are missing compared to Gaussian calculation?

29 June 2016 3,853 3 View

In counterpoise (CP) calculations, large or small value of BSSE energy refers to what?

Large or small value of BSSE energy refers to what?

22 March 2016 8,502 8 View