Serdar Badoğlu

2 Questions 9 Answers 0 Followers

Questions related from Serdar Badoğlu

Preferred DFT functional and basis set for H-bond interactions?

Althought DFT methods are not strong while studying H-bond interactions, still many Gaussian users employ several levels of DFT in their calculations. I wonder what is a good choice of DFT...

11 November 2014 3,304 6 View

Does it make sense if IR spectra lack of general match for the powder sample and crystal sample of the same substance?

I have observed several splittings, several extra or missing peaks when I compared the experimental IR spectra of the same substance. One is measured as powder, the other as crystal. ATR apparatus...

06 January 2013 7,131 23 View