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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-hom-a-t-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2291.88893412; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-hom-a-ceo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -635.36355453; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-hom-b-mgo | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -519.87198262; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-hom-a-zno | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -436.69255284; eV | |||
| 29-Sep-2025 | /Single-points/HSE-13-111kp/Ovac_surface h2o-dis-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -862.49882626; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface py-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -440.38693148; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface py-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -447.90531995; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2-hom-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1297.56636675; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/Mn_H2O/phonopy/disp_096 disp_096 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -91.60880961; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/Mn_H2O/phonopy/disp_097 disp_097 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -91.60900212; 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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