Karolina Zięba

2 Questions 1 Answers 0 Followers

Questions related from Karolina Zięba

DOes someone know what is the best basis set and method for calculating excited state of ion CH5+ ??

I've been trying to do my calculations related to optimization of excited state of ion CH5+ using method TD-DFT with M06-2X and aug-cc--pVTZ. My input file is as shown...

04 January 2021 2,362 0 View

What basis set and method to calculate reaction mechanism of CH3F = CH3+ + F- ??

I'm trying to calculate total energy and total enthalpy of CH3F = CH3+ + F- What would be the best basis set and method for this kind of calculation?

04 January 2021 5,642 1 View