Single-atom catalysis in space: Computational exploration of Fischer–Tropsch reactions in astrophysical environments

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Dataset information

Catalog

Zenodo catalog

Country of origin

EU institutions

Updated

2024.01.25 00:00

Created

2023.01.01

Available languages

English

Keywords

Datasource

Official portal for European data link

Quality scoring

Dataset description

This supporting material contains: Cartesian coordinates of the PBE optimized minima and transition states for the reactions under study, in XYZ format. Inputs for the CP2K and Crystal17 packages. Vibrational calculations with all the frequencies. Inputs and outputs for the benchmark study performed with the Gaussian16 package.

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190K+

indexed dataset pages

countries and EU institutions

2019

API-first since

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SLA

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