I'm seeking references/benchmarks for transition state geometries of reactions in condensed phases like crystals, zeolites, or surfaces. Basically the system just needs to be considered big, yet ordered. I'm avoiding solution phase because those are too disordered to reproduce easily.

Does anyone have any suggestions or ways to find such examples?

I'm open to any benchmarks which use DFT planewave basis or QM/MM, and DFT tight binding.

  • 1
    $\begingroup$ What do you mean by "benchmark transition state"? $\endgroup$
    – Camps
    Jun 7, 2020 at 13:47
  • 2
    $\begingroup$ I did not see this @gogo! that could be an answer, I was going to self answer with OptBench. My question is somewhat ill posed, but I am a developer of reaction path optimizers so I am wondering what is out there. $\endgroup$
    – Cody Aldaz
    Jul 4, 2020 at 3:59

1 Answer 1


Not really sure about benchmarks for solid state TS geometries. A couple of scattered piece of references are:

(i) This paper by Ceder's group has several related TS barriers: aip.scitation.org/doi/pdf/10.1063/1.4960790

(ii) Then there is Henkelman's paper for bulk unit cell TS calculations: aip.scitation.org/doi/abs/10.1063/1.3684549. Maybe you are already aware, but in surface catalysis you can find a ton of references for adatom (transition metals or organics) diffusional barriers on various transition metal surfaces - LMK if interested.

  • 1
    $\begingroup$ The Henkelman paper is a good find. I'll have to read that one. And Yeah I'm a little familiar with the surface chemistry studies $\endgroup$
    – Cody Aldaz
    Aug 12, 2020 at 5:35

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .