Tutorial 16 | How to Calculate Binding and Interaction Energies with Gaussian | Dr M A Hashmi 

what is relationship between binding energy and physisorption as well as chemisorption.what is normal range of binding energy for chemisorption and physisorption.kindly clear this with reference

It's really helpful dear sir , thanks

This is a great video and very helpful in clarifying the difference between interaction and binding energies. I do have a couple of questions about your energies though. Why are they positive for the myoglobin and oxymyoglobin? In my experience the total energy calculated in Gaussian is always negative. Does it depend on the method used? Or is it because these are electronic energies only? Did you subtract out the nuclear contribution manually or take something other than the total energy in the results summary? Thanks again for the great video!

Hello pr how about adsorption energy and especially with BSSE energy thanks

Thank you, it's really helpful, can i ask why you set the multiplicity into 2 in the complex optimization?

Sir can you please kindly tell me a reference for this binding energy. Thanks for your time and consideration

Thank you so much sir

How we can calculate the binding and interaction energy in between perticular amino acid of protein and DNA residue?

How we can calculate the binding and interaction energy in between perticular amino acid of protein and DNA residue

MUITO OBRIGADA!

Hi sir, I have a question regarding to interaction energy. If you don't optimize the Mon 1 and Mon 2, how did you have the energy? It is very depending on how to draw the structures of each Mon. I am so confused. Can you please clearly explain? Thank you so much.

Thank you, prof. My question is when we compare 2 different complexes' interaction energies, less Eint better binds or more Eint better binds?

Thanku soo much sir.please i am.confused in case of alkaline earthide what we consider for Eopt.dimerr in case of interaction energy and binding energy sir

Assalam-o-Alaikum Sir can you make a video on that how to find charge transport hole values using Gaussian software?

Thank for the video can tell me how to run dft calculation ?

How to calculate the chemical potential of atom?

If the monomers are identical then we have to optimise them only once??

Thank you!!

Excellent!

please give lectures on coupling reaction optimisation

The video is very informative Sir, Thank you., I have a question regarding interaction and binding energy of doped clusters by transition metals, provide me your email Sir

Sir, I am using Quantum espresso to determine binding energy and interaction energy but I am facing a problem that I don't know whether I should take the same dimension of the unit cell for all species or be different with vacuum. Can you please guide me? I am new to this field.

Hello sir Sir can you please tell me that how to find interaction energy ? According to formula E= Eopt dimer --(E mon1 + E mono2), if I'm optimized the dimer and put it's energy it's ok but from where we can put the energy or value of E mono1 E mono2??

How can I calculate the interaction energies of 1 complexes in oniom method

Sir , can u please make video on interaction energies ( Eint)

how I can calculate Interaction energy on ONIOM method please

Please make a video in drawing myoglobin molecule

Sir can you please teach how to create energy profile diagram.

Hello Sir, I have been using Gauusian 09 on a Windows 10 laptop, having Ryzen 4600h processor with 8gb Ram, I am working with Atrazine molecule and trying to compute it's interaction energy with a set of monomers .the computing time for a system of 55 atoms and 228 electrons is coming out to be 7+ hours. Any suggestions how I can optimize the Gaussian software so as to better utilise my PC. I am using DFT with WB97XD levels and DEF2TZVP basic set

no entropy

Thanks for your great video. Sir will you send your mail id