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AstroBrandt authored Oct 16, 2023
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Expand Up @@ -18,7 +18,7 @@ This repository presents the **A**strochemistry **L**ow-energy **e**lectron **C*
[alecs.brandt-gaches.space]: https://alecs.brandt-gaches.space

## Initial Release
The initial release of the database, described in [Gaches et al. (2023c)](), includes total electron-impact ionization cross sections for over 200 neutral molecules spanning electron energies from 10 eV to 5 keV. The cross sections were calculated following the [Binary-encounter Bethe](https://ui.adsabs.harvard.edu/abs/1994PhRvA..50.3954K/abstract) (BEB) formalism using optimize molecule geometries and electronic structures computed using the [Gaussian16](https://www.gaussian.com/) and [MolPro](https://www.molpro.net/) codes. The initial release also includes computed ionization potentials for most of the molecules, computed at two different levels of theory: CCSD(T)/aug-cc-pVTZ+CAM-B3LYP/aug-cc-pVTZ and CCSD(T)/CBS.
The initial release of the database, described in [Gaches et al. (2023b)](), includes total electron-impact ionization cross sections for over 200 neutral molecules spanning electron energies from 10 eV to 5 keV. The cross sections were calculated following the [Binary-encounter Bethe](https://ui.adsabs.harvard.edu/abs/1994PhRvA..50.3954K/abstract) (BEB) formalism using optimize molecule geometries and electronic structures computed using the [Gaussian16](https://www.gaussian.com/) and [MolPro](https://www.molpro.net/) codes. The initial release also includes computed ionization potentials for most of the molecules, computed at two different levels of theory: CCSD(T)/aug-cc-pVTZ+CAM-B3LYP/aug-cc-pVTZ and CCSD(T)/CBS.

> [!NOTE]
> Evaluations of ionization potentials can vary drastically between each other, and for many molecules experimental values vary as well. We suggest those interested in the ionization potentials to also consult the [NIST Chemistry WebBook](https://webbook.nist.gov/chemistry/ie-ser/).
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