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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/r2SCAN-111kp/Pristine h2-het-a-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2856.66791918; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-het-a-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -3062.17971408; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-het-a-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2068.63392875; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface co2-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1603.95631663; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-het-a-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1289.44870787; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface co2-c-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -905.86423120; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/Mn_H2O/phonopy/disp_023 disp_023 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -91.60866047; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/Mn_H2O/phonopy/disp_085 disp_085 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -91.60878868; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/Mn_H2O/phonopy/disp_054 disp_054 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -91.60757644; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/Mn_H2O/phonopy/disp_053 disp_053 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -91.60779735; 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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