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geem-lab / overreact

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
https://geem-lab.github.io/overreact-guide/
MIT License
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Ensure correct and (semi)automatic standard state corrections #17

Closed schneiderfelipe closed 3 years ago

schneiderfelipe commented 4 years ago

Correct standard states (dG°(conc)) are crucial for thermochemistry and chemical kinetics. It has been emphasized to be particularly important in the context of the degree of rate control analysis, too (see, e.g., Campbell (2017)).

Tests should, ideally, include experimental comparisons with:

schneiderfelipe commented 4 years ago

Projects and issues related to the degree of rate control were moved to milestone 1.2.

schneiderfelipe commented 3 years ago

Projects and issues related to the degree of rate control were moved to milestone 1.2.

This is not related to the degree of rate control, so keep it in 1.0.

schneiderfelipe commented 3 years ago

Correct standard states (dG°(conc)) are crucial for thermochemistry and chemical kinetics. It has been emphasized to be particularly important in the context of the degree of rate control analysis, too (see, e.g., Campbell (2017)).

* [x]  Inform about those corrections in the output (requires `-vv`)

Tests should, ideally, include experimental comparisons with:

* [x]  Bimolecular reactions in both gas phase and solution.

* [x]  Gas-liquid transfer processes.

schneiderfelipe/overreact-data@b1581f78dbe3f20e169842605974dc07791d7491 introduces DLPNO-CCSD(T)/cc-pVTZ//M06-2X/6-311++G(d,p) calculations on the acid-base equilibrium of acetic acid and its aquation. This should be enough for testing, as Marenich (2009) presents the acetic acid experimental solvation free energy in water, and Goldberg (2002) is a reference for its acid dissociation constant.