Sumitra Godara

2 Questions 5 Answers 0 Followers

Questions related from Sumitra Godara

A transition state which have imaginary frequency value 90 cm-1, IRC calculations are possible for this or not ?

During electronic structure calculations I am getting a transition state which have imaginary frequency value 90 cm-1 corresponding mode distance is 3.15 cm-1. When I am trying to do IRC...

06 June 2017 5,777 5 View

Is it necessary for transition state having negative frequency value greater than 100 ?

Hello all, My question is about TS.... is it necessary dat transition state having negative frequency value should greater than 100 ? If yes then why ?

05 May 2016 9,823 8 View