Creator/Principal investigator(s)
Hilda Sandström
- Chalmers University of Technology
Martin Rahm
- Chalmers University of Technology, Department of Chemistry and Chemical Engineering
Description
Language
English
Research principal
Responsible department/unit
Chemistry and Chemical Engineering
Data contains personal data
No
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Description
cp2k version 6.1 was used for simulations. Gaussian16 was used for molecular optimizations. PLUMED version 2.5 was used for analysis.
gaussian_optimizations
Folder contains gaussian16 outputs from optimizations of conformers, reactant and product complexes as well as transition states.
reference_state_simulations
Folder contains cp2k inputs for equilibration and production runs of all reference states (2,3,16,17 and 15) solvated in a box of liquid HCN and a CN-.
plumed inputs are also included
Version 1
https://doi.org/10.5878/4ysr-8544
Citation
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Data format / data structure
Numeric
Creator/Principal investigator(s)
Hilda Sandström
- Chalmers University of Technology
Martin Rahm
- Chalmers University of Technology, Department of Chemistry and Chemical Engineering