Mal Ahmed Ali

4 Questions 1 Answers 0 Followers

Questions related from Mal Ahmed Ali

Calculation of single point energy, and calculation of geometry optimization , which one is better to used if i used semiempirical method?

I want to compare between DFT and method of semiempirical but I do not know which calculation is better to use (single point energy, or calculation of geometry optimization)

11 April 2016 8,524 5 View

What is the explanation of the higher difference of -EHOMO that calculated from DFT and semi empirical method?

what is the explanation of the higher difference of -EHOMO that calculated from DFT and semiempirical method, and is the koopmans' theorem is the same for both of them?

07 April 2016 6,644 3 View

Is there any reason for lower electron affinity that calculate with RM1 and run by MOPAC comparing to DFT?

calculated with RM1 method run by MOPAC give good ionization potential comparing to DFT, but the electron affinity is too low. why?

04 April 2016 6,457 1 View

Is there any website or book that have experiment data of ionization potential and electron affinity of bio molecules?

Is there any website or book that have experiment data of ionization potential and electron affinity of biomolecules ، please, help if you know. Thanks

24 December 2015 6,880 2 View