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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine cl-m-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -972.33709176; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine cl-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1221.36051965; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine cl-m-sno2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -749.51268940; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ads-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1444.00834890; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ads-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1202.34384200; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ads-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1335.58359589; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ip-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1919.27096039; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ip-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1446.89611246; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ip-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1262.36332673; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ip-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -870.63969275; 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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