Published 2024 | Version v1
Dataset Open

Direct evidence for ligand-enhanced activity of Cu(I) sites

Creators

  • 1. ROR icon Helmholtz-Zentrum Dresden-Rossendorf
  • 2. ROR icon Leipzig University
  • 3. Universität Leipzig
  • 4. Yonsei University
  • 5. Technische Universität Dresden

Contributors

  • 1. ROR icon Helmholtz-Zentrum Dresden-Rossendorf
  • 2. ROR icon Leipzig University
  • 3. Universität Leipzig
  • 4. ROR icon TU Dresden
  • 5. Technische Universität Dresden

Description

The dataset consists of Infrared photodissociation (IRPD) spectra of Cu+(H2O)(H2)n (with n ≤ 3) and its isotopologue measured on the Leipzig 5 K ring-electrode ion-trap triple mass spectrometer. Besides, it contains the  Energy Decomposition Analysis (EDA), the benchmark results, the harmonic and the anharmonic VPT2 frequencies results as well as the script used to get the predicted separation factor for the adsorbed dihydrogen isotopologue.

Files

data_EDA_Cu_H2_Bond.zip

Files (141.3 MB)

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Additional details

Dates

Available
2024

Software

Programming language
C++, Python