Dataset Open Access
Direct evidence for ligand-enhanced activity of Cu(I) sites
Gouatieu Dongmo, Elvira;
Haque, Shabnam;
Kreuter, Florian;
Wulf, Toshiki;
Jin, Jiaye;
Tonner-Zech, Ralf;
Heine, Thomas;
Asmis, Knut R.
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. HoFe₆Al₆
Files
(141.3 MB)
| Name | Size | |
|---|---|---|
|
data_EDA_Cu_H2_Bond.zip
md5:ea7a17ec60d24379265d5005ba8d108d |
45.8 MB | Download |
|
data_energies_harmonic_vpt2.zip
md5:14104aeff311cea93fb499fcb8ec73a2 |
74.6 MB | Download |
|
data_experimental_study.zip
md5:c7d94b79841ecd87d538cf150afb93ea |
20.9 MB | Download |
68
9
views
downloads
| All versions | This version | |
|---|---|---|
| Views | 68 | 68 |
| Downloads | 9 | 9 |
| Data volume | 423.8 MB | 423.8 MB |
| Unique views | 60 | 60 |
| Unique downloads | 8 | 8 |
- Publication date:
- June 30, 2024
- DOI:
-
- Keyword(s):
- adsorption dihydrogen isotopologue anharmonicity selectivity Python
- Related identifiers:
- Identical to:
https://www.hzdr.de/publications/Publ-39751 - Referenced by:
10.5281/zenodo.12554684, https://www.hzdr.de/publications/Publ-39569 - Communities:
- License (for files):
- Creative Commons Attribution 4.0 International