Twitter loves to bash B3LYP, so let's put that energy to good use. Any suggestions of a functional for TM thermochemistry/kinetics that is:
1. In ORCA/Gaussian (w/ support for opts & analytical freqs!)
2. Not a pain to converge the SCF
3. Decent for spin states, ideally
#compchem
1. In ORCA/Gaussian (w/ support for opts & analytical freqs!)
2. Not a pain to converge the SCF
3. Decent for spin states, ideally
#compchem
Currently, I feel like these requirements leave me with ωB97X-D as promising, although I know there are likely better options (e.g. ωB97M-V or ωB97X-V) if I didn't have the above constraints (especially #1). MN15 could be promising, but so many parameters make me a bit queasy...
I should mention that I have also posted this on @StackMatter (mattermodeling.stackexchange.com/questions/2473…), but I trust you Twitter folks more. Feel free to answer there if you have an account, and I'll upvote you.
@lgoer_compchem: with regards to ωB97X-D, would you generally recommend the D3(BJ) (or even D4) variant? I was surprised to see the original -D performs better for TM rxn energies than D3(BJ) according to this paper (pubs.acs.org/doi/pdf/10.102…), but I have not read it closely yet.
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