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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-iro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -857.27339951; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine so2-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -460.10953631; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine so2-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -436.71848121; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine co2-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -262.46382844; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/phonopy/disp_023 disp_023 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -38.19773254; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/phonopy/disp_011 disp_011 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -38.20105083; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/phonopy/disp_022 disp_022 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -38.19972712; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/phonopy/disp_009 disp_009 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -38.19690368; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-a-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1253.24301482; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine h2-het-a-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1434.15791183; 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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