TCKDB – Theoretical Chemical Kinetics Database v0.1.0¶
The TCKDB – Theoretical Chemical Kinetics Database project is intended to support the international chemical kinetics community by addressing a necessity to standardize data and make it conveniently available for all.
As such, the goal of the TCKDB projects is to establish a standardized open infrastructure for conveniently storing and attaining theoretical chemical information of relevance for kinetics computations.
TCKDB is currently being built. Once this service becomes available to the international community a detailed explanation of how to store and retrieve data will be added here.
The code is hosted on GitHub, which is where comments, issues, and community contributions are welcomed.
The following documentation pages describe how to interface with TCKDB’s API, and how to contribute to this project.
Documentation Contents¶
- Contribute
- Licence
- Credits
- TCKDB’s API
- Bot model
- Bot schema
- Energy correction model
- Energy correction schema
- Electronic structure software model
- Electronic structure software schema
- Frequencies model
- Frequencies schema
- Level of theory model
- Level of theory (level) schema
- Literature model
- Literature schema
- Lennard-Jones model
- Lennard-Jones schema
- Person model
- Person schema
- Species model
- Species schema
- Non-physical species model
- Non-physical species schema
- Energy transfer model
- Energy transfer schema
- Release notes