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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_O2 E_O2_PBE | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -9.87105101; eV | |||
 | 8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_O2 E_O2_PS | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -9.15415509; eV | |||
 | 18-Nov-2019 | COFbpy-A-isomer-5b_(COFbpy-A) | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1570.58520037; eV | |||
 | 18-Nov-2019 | COFbpy-A-isomer-6b | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1570.15428894; eV | |||
 | 18-Nov-2019 | COFbpy-B-isomer-5b_(COFbpy-B) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -1571.15891678; eV | |||
 | 18-Nov-2019 | COFbpy-A-isomer-6a | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1570.42173502; eV | |||
 | 8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_H2O Energy_of_H2O_PBE | Zhou, Yecheng | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | DFT | - | -14.23452787; eV | |||
 | 8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_H2O Energy_of_H2O_HSE | Zhou, Yecheng | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | DFT | - | -17.48335956; eV | |||
 | 8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_H2O Energy_of_H2O_PS | Zhou, Yecheng | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | DFT | - | -14.30716363; 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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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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