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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-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -905.75586357; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ip-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1603.97214807; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ip-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -360.49946248; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-ip-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -252.41706747; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-dis-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -431.21094545; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-dis-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -422.32431135; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-dis-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -454.58180228; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2o-dis-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -431.86829742; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-m-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1904.09440533; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-m-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1247.49773169; 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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