Piotr Szkudlarek

2 Questions 5 Answers 0 Followers

Questions related from Piotr Szkudlarek

How to calculate the enthalpy for single molecule (N-) in ADF 2019?

Dear community, I want to calculate the enthalpy and the Gibbs free energy for a N- molecule. Is that possible? It is impossible to do it by performing the frequencies calculations. How shoud I do...

12 July 2022 3,566 1 View

How can I start a quantum chemistry calculations with Gaussian with modified basis set?

I want to run geometry optimization in Gausian. Currently I am running it this way: #N B3LYP/3-21G OPT NOSYMMETRY 0 6 Dy 0.00000000 0.00000000 0.00000000 F 2.14203091 0.10643632...

28 June 2020 3,037 9 View