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Simulation_data.tgz
Mar 22, 2022 - Replication data of C4 group for: "Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions"
TAR Archive - 522.5 MB - MD5: 1e31db430984eb0bb9fd991c81848054
Simulation dataset including all geometry optimizations with thermal corrections, single-point energy calculations, IBO calculations, and IBO visualizations and spreadsheet. Files are in separate folders sorted by calculation type. Each calculation type folder includes a subfol...
calculations.tgz
Mar 22, 2022 - Replication data of Kästner group for: "Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes"
TAR Archive - 1.7 GB - MD5: b5cbca8676e371387833e2255306aa17
The file includes all geometry optimizations and single-point energy calculations including all population analyses results and the calculation spreadsheet. It includes separate folders named after the complexes.
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