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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/Pristine h2o-ip-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -422.83744850; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ads-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -360.43318083; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ip-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -432.54754475; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ads-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -252.72891931; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-dis-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1919.13982683; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-dis-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -2138.76940940; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-dis-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1446.71691576; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-dis-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1603.18917529; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-dis-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -905.37875539; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-dis-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -360.32118814; 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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