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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface co2-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -844.47722819; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface co2-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -869.35454526; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface co2-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1440.23871287; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine cl-o-iro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -855.02566403; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine cl-o-ruo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -900.68913381; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface co2-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1200.20399723; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface co2-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1331.93115524; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine cl-o-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -382.02981541; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine cl-o-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -389.78881151; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine cl-o-t-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1463.40171370; 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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