Direct evidence for ligand-enhanced activity of Cu(I) sites
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<p>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</p>
该数据集包括在莱比锡5 K环电极离子阱三重质量光谱仪上测得的Cu+(H2O)(H2)n（其中n≤3）及其同位素的光致解离（IRPD）光谱。此外，还包括能量分解分析（EDA）、基准结果、谐波及非谐波VPT2频率结果，以及用于预测吸附的二氢同位素分离因子的脚本。HoFe₆Al₆
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