Ivan Franzoni

5 Questions 13 Answers 0 Followers

Questions related from Ivan Franzoni

DFT relative energies between neutral and charged species?

Hi, I am evaluating the relative energies between differently charged species and I would like to know if there is something particular to take into account or maybe if it's just not reliable. I...

01 January 2018 4,826 4 View

How to get coefficients and % for MOs?

I would like to analyze the distribution of molecular orbitals calculated with Gaussian. I use the keyword pop=nbo or related ones and I can visualize them and get relative the energies. Does...

08 August 2017 9,297 4 View

Difference between zero-point corrected energies and Gibbs free energies

Hello everyone! I'm currently computing a quite big potential energy surface for a catalytic transformation. I'm using BP86/6-31G**/LANL2DZ for gas phase optimizations and M06L/6-311G**/SDDALL for...

06 June 2017 3,680 7 View

Which single-point energy is better?

Hi, I was reading some literature and I saw this sentence: "Obtained single-point energies were converted to the enthalpies and Gibbs free energies using corrections from gas -phase frequency...

06 June 2017 4,115 2 View

DFT relative energies upon coordination/decoordination?

Hi all! I'm computing the energy profile for a Rh catalyzed organic reaction and I got the optimizied structure at BP86/6-31G**/SDDALL in gas phase. I have the whole body of the catalytic cycle...

09 September 2016 1,560 3 View