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Questions related from Pratik Kumar
I am trying to do entropy calculations using Gaussian09. I want to set all positive frequencies below 100 cm-1 to 100 cm-1. How do I input this in Gaussian ?
12 December 2016 7,871 2 View
I performed a geometry optimization using M06-2X/6-31G(d). I want to use this optimized geometry for energy calculation using HF/6-311+G9d,p). How do I tell Gaussian to use my output from first...
12 December 2016 10,059 7 View
I am trying to to find out the transition state for the reaction (attached as an image). The reaction has two reactants and one product. 1. I have optimized both the reactants separately using...
12 December 2016 1,589 9 View
I have a multistep Gaussian input file which has 2 different steps. I can save the output in one file but I could not figure out how to automatically save them as separate output files. I can...
12 December 2016 2,126 3 View
This is my first attempt at using Gaussian 09W. I am trying to replicate some previously published results. I am trying to do geometry optimization using M06-2X level of theory with the 6-311...
12 December 2016 2,528 6 View
I have purified a small organic molecule using 0.1% TFA/Acetonitrile and 0.1% TFA/Water. Now due to the presence of TFA in my solution, I am not able to obtain proper mass using ESI-MS (due to low...
05 May 2014 9,482 8 View
Alexa Fluor 488 dyes are disulfonated analogs of Carboxyrhodamine 110. I have a protocol from a patent by Haugland. Has anyone tried synthesising this via some other method?
04 April 2014 6,797 3 View
This organic acid also has a relatively non nuclephilic hydroxyl group. I need to activate a carboxylic acid.
04 April 2014 1,039 17 View
