Sagar Vadhel

4 Questions 3 Answers 0 Followers

Questions related from Sagar Vadhel

Is there any theoretical way to find Bond-Dissociation Energy (BDE) of any molecule?

Dear researchers, I am seeking information about the availability of software and methods that can be utilized to determine the bond-dissociation energy of various organic compounds. Could you...

27 July 2023 3,057 3 View

How to choose basis set, which one can best for the optimization of any molecule?

I mean what are the top most criteria we need to follow must for determining any basis set for any time? like the size of the molecule? complexity?

17 July 2023 2,145 1 View

Potential Energy Curves (PEC) for poly-atomic molecules

Hello everyone We have tried PEC calculation on some polyatomic molecules using MOLPRO/CASSCF. Each PECs contains 3 lines for neutral ground, anionic ground, and anionic excited state. By just...

01 January 1970 8,981 2 View

We want Potential Energy Curves for the Poly atomic molecules (5-15 atoms), anyone can help me out?

Could someone provide guidance on how to draw the Potential Energy Curves (PECs) for polyatomic molecules? Specifically, I'm interested in the ground states, anionic ground states, and anionic...

01 January 1970 1,026 2 View