Shivam Parashar

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Questions related from Shivam Parashar

Can we calculate average energy of all rotational conformer for any molecules in Gaussian 09?

I am trying to calculate the free energy of acrylic acid using Gaussian 09. I have to take several combinations of rotational conformer, find their energy and take their average, and the result is...

12 December 2016 7,949 3 View

Can someone help me with Pka calculation of acetic acid in water using Gaussian 09?

For gas phase of acid and acetate anion I used opt+freq in CBS-QB3 and found the Gibbs free energy(sum of electronic and thermal free energies) GgasCH3COOH= -229.122052...

12 December 2016 9,095 10 View