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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 h2o-ads-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1591.26207716; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2o-ip-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -420.82409579; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2o-ip-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -419.76709051; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2o-ip-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -442.93795215; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2o-ip-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -411.83763761; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2o-ads-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -351.49266878; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2o-ads-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -243.73002133; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2o-dis-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1908.08484631; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2o-dis-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -2126.42441260; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_subsurface h2o-dis-a-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1435.56923124; 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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