Questions tagged [computational-chemistry]

For questions about computational chemistry.

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Which DFT functional should I use to simulate spectra of pesticides?

I am mainly searching for functionals to calculate spectra of pesticides. I found the benchmark test from Goerigk and Grimme$^1$, but don't understand which of the functionals suits my purpose the ...
6
votes
0answers
55 views

Two-stage unbinding & binding energies with DFT

I'm trying to calculate the stability of the product of a coordinate bonding process of molecules A and B in the polarizable continuum solvent model (PCM, solvent set to water). I'm getting energies ...
5
votes
0answers
51 views

Understanding emission spectra using TDDFT calculation

I did a TDDFT calculation to get the emission spectra of my molecule. Here are the first five roots for the emission calculation: ...
5
votes
0answers
68 views

What is the relation between enthalpy, ionisation potential, internal energy and HOMO/LUMO?

Is there any relation between enthalpy, ionisation potential, internal energy and HOMO/LUMO? I am dehydrogenating a molecule and I need to study the enthalpy of dehydrogenation. If I get any relation ...