Karen Diez

4 Questions 6 Answers 0 Followers

Questions related from Karen Diez

When a two-step reaction is composed of barrierless reaction then followed by an endergonic reaction is the overall reaction favorable?

The reaction I am investigating cannot proceed via one step mechanism so a barrierless reaction (radical adduct formation) precedes an endergonic reaction but the thing is that the overall Gibbs...

04 April 2023 4,663 0 View

How to fix number of imaginary frequency discrepancy during TS optimization and IRC calculations?

So I have obtained a TS during TS Berny calculation and in the results, there is only one imaginary frequency. However, when I did the IRC calc there is a warning statement in the txt file stating...

25 September 2022 7,371 1 View

Does transition state search algorithms (TS Berny, QST2 and QST3) produces and already geometry optimized transition state structure?

So Im planning to do an single point energy (SPE) calculation but Im not sure if i will first optimize my TS structure or use it directly as an input for the SPE calculation.

17 September 2022 1,780 2 View

Can I do simultaneous calculations in Gaussian 09?

I can submit multiple jobs at a time to a different program like ORCA.. Is there a way that I can do this also in Gaussian?

12 March 2022 8,263 8 View