Dr. Nand Kishor Gour

3 Questions 10 Answers 0 Followers

Questions related from Dr. Nand Kishor Gour

While converting methane into methanol by Rh2+ I could not adsorb O2 in Rh2CH2 cation (intermediate after CH activation).Is there any special command?

I am trying to convert methane into methanol using Gaussian 09 .Till now I have achieved C-H activation in methane by gas-phase Rh2 cation but when I was trying to adsorb O2 in Rh2CH2 cation(...

05 March 2016 9,436 0 View

Can anyone told me the Gaussian Command for Solvation energy calculation?

I have given Command for of acetic acid in solvent phase by the command using scrf=(smd,solvent=water)command. But in output i have no found Delta G solvation. What is the Correct Gaussian Command ?

01 December 2015 9,833 7 View

Is barrierless TS possible ?

I am doing H-abstraction reaction by OH radicals. I found one TS, Which is barrierless. Is it possible. What is reason behind it ?

30 November 2015 9,178 5 View