Kinetic isotope effects

DOI: 10.14469/hpc/7173 Metadata

Created: 2020-05-08 07:24

Last modified: 2020-05-09 07:06

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Deuterium kinetic isotope effects.

Files

FilenameSizeTypeDescription
isotope.dat 6KB application/octet-stream Input file
isotope.out 9KB application/octet-stream Output file

Member of collection / collaboration

DOIDescription
10.14469/hpc/7172 Choreographing a chemical ballet: what happens if you change one of the actors?

Associated DOIs

Current dataset ...DOIDescription
References 10.5281/zenodo.19272 KINISOT. A basic program to calculate kinetic isotope effects using normal coordinate analysis of transition state and reactants.

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