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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 na-o-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -439.22925428; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-o-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -416.81598315; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine na-o-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -416.16726609; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine cl-o-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -957.67013649; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine cl-o-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1003.30967091; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine cl-o-sno2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -829.75498835; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine cl-o-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -409.07108633; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine cl-o-cao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -441.38446997; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Pristine cl-o-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -418.66999442; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/Mn_H2O/phonopy/disp_103 disp_103 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -91.60894497; 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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