https://github.com/tinaccil/queryastrowoondatabase

Query Woon-Herbst moleculues-properties database
https://github.com/tinaccil/queryastrowoondatabase

astrochemistry beatifulsoup databases quantum-chemistry

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Query Woon-Herbst moleculues-properties database

• Host: GitHub
• URL: https://github.com/tinaccil/queryastrowoondatabase
• Owner: TinacciL
• License: mit
• Created: 2020-05-25T10:23:28.000Z (over 4 years ago)
• Default Branch: master
• Last Pushed: 2023-12-24T15:20:53.000Z (12 months ago)
• Last Synced: 2023-12-24T16:26:21.120Z (12 months ago)
• Topics: astrochemistry, beatifulsoup, databases, quantum-chemistry
• Language: Python
• Homepage:
• Size: 255 MB
• Stars: 0
• Watchers: 2
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE.md

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README

        
# Query Woon-Herbst moleculues-properties database

This is a program to query and extract all the species info, inside Woon-Herbst [database](http://www.astrochymist.org/properties/).

In the folder ```xyz_files``` you will find all the ```.xyz``` of the molecules in the database. Properties were computed at the

RCCSD(T) level with basis sets as large as aug-cc-pVTZ, depending upon the size of the molecule.

All the information coming from this database must be referred to the proper Scientific paper: "Woon, D. E., & Herbst, E. 2009, The Astrophysical JournalSupplement Series, 185, 273".

## Acknowledgments

This project has received funding within the European Union’s Horizon 2020 research and innovation programme from the Marie Sklodowska-Curie for the project ”Astro-Chemical Origins” (ACO), grant agreement No 811312.