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.

  • $\begingroup$ +1. Hopefully someone knows some references that they can share with you. $\endgroup$ – Nike Dattani Jun 4 at 20:50
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    $\begingroup$ What do you mean by "benchmark transition state"? $\endgroup$ – Camps Jun 7 at 13:47
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    $\begingroup$ 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. $\endgroup$ – gogo Jul 2 at 3:04
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    $\begingroup$ 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 at 3:59

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