Aneeqa Khan

4 Questions 1 Answers 0 Followers

Questions related from Aneeqa Khan

How to include omegaB97X functional in gaussian calculation?

what is the keyword to add omegaB97X functional in gaussian input file?

21 June 2024 7,120 3 View

Which dispersion correction method should be used with MO6-L/6-311+G for the optimization of Ionic liquid?

since dispersion correction GD3BJ is incompatible with minnesota, which dispersion correction should be added in calculation.

06 June 2024 7,957 1 View

How to calculate ZPE of molecule at 0K using gaussian?

I am try to optimize molecule at 0 K using keyword "Temperature=0" but gaussian performs calculation at 298 K. How to get my required thermodynamic parameter at 0K

08 March 2024 6,797 2 View

How can we optimize the structure of a complex ionic liquid containing closo dodecaborane cluster as anion?

I have been trying to optimize the structure of ionic liquid containing ammonium as cation and closo dodecaborane as anion with gaussian and gauss view. But the anion instead of developing...

31 July 2023 7,230 1 View