Vishnu Chari

4 Questions 9 Answers 0 Followers

Questions related from Vishnu Chari

How to calculate standard free energy change for the following reaction using Born-Haber cycle using DFT?

I am referring Theoretical studies on electrochemistry of p-aminophenol paper for calculating the theoretical redox potential using the described in this paper. I reproduce the DFT calculations...

19 August 2023 3,548 1 View

How to calculate the free energy change of solvation for system A + 2H(+) + 2 e(-) --> AH2 to calculate the theoretical redox potential?

I encountered the calculations in the research article titled "Theoretical studies on electrochemistry of p-aminophenol ." However, I'm having difficulty comprehending the procedure used to...

14 August 2023 1,580 1 View

Gaussian 16, maximum force is not converged, all other parameters converged. How to solve this issue?

I am trying to optimize the geometry of a reactant complex obtained from the IRC. The geometry of the product complex is getting optimized, but in the reactant complex, the maximum force is not...

24 May 2023 8,063 3 View

Do I need to mention the charge infornt of the atom while specifying different basis set for different atoms in a complex if "gen" keyword is used?

I have Cu, C, H, O, N in a complex, and +1 charge on the complex. I am interested in using LANL2DZ basis set for Cu and 6-31G(d,p) basis set for all the other atoms. can someone please suggest me...

28 September 2021 9,008 3 View