Somnath Sengupta

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Questions related from Somnath Sengupta

Why does relative energy of conformers change when dispersion corrections are included during DFT calculations?

During conformational analysis of 18crown6, it was observed that the conformer with S6 symmetry was having the lowest energy when dispersion correction was not included. However, upon addition of...

15 February 2022 1,461 3 View

Is it justified to compare the free energy change of two reactions and conclude one is more favourable than the other?

Suppose we consider the binding of a ligand L to a metal M, M+L=ML and M+2L=ML2 . We compute the Gibbs free energy change for two reaction using DFT. But can we compare this two free energies to...

13 January 2021 6,079 4 View