comp chem transition state search

[@AbdulHannan-uv6ym]

please a tutorial for a chemical reaction that involves two reactants and one product? it would be very helpful for new to computation studies

[@박상필-b2z]

Thank you for your presentation. It's very helpful

[@haddouabdelghani6911]

thank you very much for this nice and understanding video but I have one question why you haven't used ignore symmetry in the optimization of the transition state.

[@subratranjantripathy3738]

How to know the perfect basis set for amolecule and what are the criteria?

[@iecns89]

Hi thanks for your video! it's really helpful. do you think you can do a tutorial for a chemical reaction that involves two reactants and one product? many thanks! :)

[@biamalik75]

Hi ,the values given in chart ,,can u tell me how to calculate relative energy ?

[@rlaejrgh159]

Thanks for your video, That's really helpful. but How can I look like that Energy value??? Thermal E from 'Freq' job?? or use other job???

[@OnlinePanthiya]

thank you

[@szygmunt]

You're welcome! I hope it was helpful.

[@Chemophile]

Can you please do the same calculations for (Z,Z)1,4-Diphenyl-1,3-butadinene. I really want to know whether it will undergo the Diels Alder reaction. Can we check the feasibility of Diels Alder reaction using these calculations.

[@hellobeautiful9682]

why you dnt use TS berny???

[@renyercosta9989]

amazing

[@cartasuefa]

Hey! Would that work with DFT instead of semi-empirical? I'm trying to run a QST2, but its always aborting, and i still didn't figure it out the problem that is making it aborting

[@olivermills9832]

I get the same problem. It works fine for AM1, but not HF or DFT???

[@koukouschem6327]

could you make a toturial about adsorbtion energy of molecules on the metal surface, please

[@syedasamiraafrose9105]

Qst stands for????

[@szygmunt]

Quadratic synchronous transit.