mizu-bai / Netsuriki.jl

Thermochemistry Package Implemented in Pure Julia

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Netsuriki.jl

Thermochemistry Package Implemented in Pure Julia

About

This package offers tools to compute partition functions and thermochemistry state functions.

Examples

Here is an example about computing thermochemistry data of CH2 (methylene) only using optimized geometry and vibrational frequencies.

CH2

Dependencies

License

The Netsuriki.jl package is licensed under the BSD-2-Clause License. The original author is mizu-bai.

Meaning of Netsuriki

熱力学(ねつりきがく) means thermodynamics in Japanese, so I named this package Netsuriki.jl, which is the pronunciation of 熱力(ねつりき).

About

Thermochemistry Package Implemented in Pure Julia

License:BSD 2-Clause "Simplified" License


Languages

Language:Julia 68.2%Language:Jupyter Notebook 31.8%