Dilhan Manawadu

6 Questions 8 Answers 0 Followers

Questions related from Dilhan Manawadu

Is it possible to generate a theoretical XRD pattern from a Gaussian output file?

I am using the representative cluster approach to study MOF-ligand interactions. I have Gaussian output files of an optimized representative cluster of a Metal Organic Framework before and after...

10 October 2017 5,842 4 View

How to determine the formation constant of a metal ion complex considering the effect of the solvation sphere explicitly?

I am trying to calculate the free energy of formation of Ferrous-phenanthroline 1:1 complex in water using Gaussian 09. I need to consider solvation of Ferrous ion explicitly and have calculated...

02 February 2017 9,056 3 View

Why am I getting Gaussian Convergence errors for frequency calculation of an already optimized structure?

I am trying to conduct a frequency calculation on an already optimized molecular geometry by changing its charge and applying an electric field. For most field values I try, I get convergence...

11 November 2016 6,385 7 View

Why Gaussian is giving two different Free Energies for same input file run in Windows and Linux versions?

I'm trying to calculate the free energy of the following Gaussian Input File: # opt freq b3lyp/6-31g scrf=(cpcm, solvent=water) Fe atom 2 1 Fe I am getting two quite different free energy values...

07 July 2016 7,807 0 View

Why do the variation of Aromaticity and reactivity towards electrophiles in five membered heterocyclic compounds show different variation patterns?

For the three compounds Furan(F), Thiophene(T) and Pyrrole(P), it is understood that the aromaticity of the three compounds vary as F

06 June 2016 5,254 4 View

Why do Excimer and Exciplex emissions give broader spectral bands than Fluorescence relaxation?

It is known that relaxation of Excimers produce spectral bands which are of greater wavelength and broader than relaxation bands of monomer excited state. Why is the band broadening? My argument...

06 June 2016 4,829 8 View