Published September 29, 2026
| Version v2.6.0
Software
Open
Kinisot: kinetic and equilibrium isotope effects from computed Hessians
Description
Kinisot computes kinetic and equilibrium isotope effects from Gaussian, ORCA or ASE (machine-learned potential) Hessians with the Bigeleisen-Mayer equation and one-dimensional tunnelling corrections.
Files
patonlab/Kinisot-v2.6.0.zip
Files
(8.2 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:ea29f2b2ce0a799338cdd21d2e954396
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8.2 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/patonlab/Kinisot (URL)
Software
- Repository URL
- https://github.com/patonlab/Kinisot