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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2020 | /opt/intermediates/Rh/CH3I fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -272.38675292; eV | |||
 | 6-Aug-2020 | /opt/intermediates/Rh/CHCl fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -265.43515611; eV | |||
 | 6-Aug-2020 | /opt/intermediates/Rh/Cl top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -253.73528871; eV | |||
 | 6-Aug-2020 | /opt/intermediates/Rh/Cl fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -254.19619253; eV | |||
 | 29-Sep-2025 | /Single-points/PBE-111kp/Ovac_surface-pristine-like cl-m-c-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -812.61220737; eV | |||
| 19-Mar-2026 | /VW V01W06O22-0H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -9.50520645; Eh | |||
 | 28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-OCHCH2-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -219.58508375; eV | |||
 | 28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-CH3-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -203.93081851; eV | |||
 | 28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-CO-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -199.62584096; eV | |||
 | 30-Jun-2020 | i362104 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -188.38162083; eV |
Results 18911-18920 of 103542 (Search time: 0.013 seconds).
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Subject
- 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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