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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Feb-2021 | hrol_frq_nch4 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -653.02289119; eV | |||
 | 22-Feb-2021 | hdin_frq_ncoo | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -649.17040025; eV | |||
 | 22-Feb-2021 | hdin_frq_ncooh | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -655.66190161; eV | |||
 | 6-Aug-2020 | /freq/intermediates/Cu/CF fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -146.72664818; eV | |||
 | 6-Aug-2020 | /freq/intermediates/Cu/CH2Cl2 lesser | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -154.73851392; eV | |||
 | 6-Aug-2020 | /freq/intermediates/Cu/CH2F2 lesser | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -158.20176442; eV | |||
 | 6-Aug-2020 | /freq/intermediates/Cu/CF top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -145.04602562; eV | |||
 | 8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/ZPE H2O | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -14.22287685; eV | |||
 | 8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/ZPE O2 | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -9.85825835; eV | |||
 | 8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/ZPE H2 | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -6.77313919; eV |
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- 647 1-propanol
- 647 automated generation
- 647 propylene
- 270 Palladium
- 270 Platinum
- 246 Heterogeneous catalysis
- 243 C-C coupling
- 243 Copper
- 243 Electrochemical CO₂ reduction
- 228 Raman spectroscopy
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- 2354 vasp