Shrinwantu Pal

4 Questions 12 Answers 0 Followers

Questions related from Shrinwantu Pal

Optimizing a TS with Gaussian: how to follow secondary Eigenvalue?

When optimizing to a TS with Gaussian, it is my understanding that Gaussian (Eigen-value following algorithm) 'selects' the Eigenvalue with the largest negative value. Is it possible to follow a...

02 February 2019 2,089 1 View

Frequency Calculation in Solvent?

Is it possible to construct a Gaussian input file that first performs optimization in Gas phase followed by a frequency calculation in solvent? I know that this is possible by first optimizing...

09 September 2018 3,780 1 View

What's the highest reported TON value for catalytic dehydrogenation of dimethylamine-borane?

I am especially interested in homogeneous catalysts under mild (~50 oC) conditions

06 June 2017 4,138 3 View

Any advice on the energetics of Reaction (A+B -> C) from Gaussian 09 Calculations?

I am investigating a reaction (A+B -> C) through DFT implemented in Gaussian 09. I find that E(product)-E(starting materials) computed based on 'Sum of electronic and thermal energies' or 'Sum...

10 October 2015 2,102 6 View