Hashini Senanayake

4 Questions 5 Answers 0 Followers

Questions related from Hashini Senanayake

How to find the actual transition state of a reaction?

I have tried both QST2 and QST3 methods to find the transition state of a radical reaction.(Addition of OH radical to adenine). My output files don't have an imaginary frequency.So I can't...

08 August 2016 7,769 4 View

When studying the mechanisms of OH radical attacking the DNA base pairs how to guess the transition state for addition reactions?

I have attached one of the reactant and its product.When used the qst2 method it gives an error.so I thought of using qst3 method for which I have to guess the TS.

05 May 2016 6,916 2 View

How to optimize a radical in Gaussian?

I need to optimize the C4-OH–adduct radical of Guanine.However when I insert charge=0 and multiplicity=2 and optimize, the no of electrons is similar to the anion not the radical.Please explain...

03 March 2016 2,328 3 View

Why I get the error "" CORRECTOR INTEGRATION CONVERGENCE'?

I'm doing an IRC calculation for the TS structure of the reaction of adenine with OH radical.Although the IRC (forward) ran successfully the IRC(reverce) is giving the above mentioned error.I...

01 January 1970 2,114 0 View