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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 h2o-dis-geo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1255.07556248; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2o-dis-in2o3 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2905.50880965; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2o-dis-hfo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2866.81757791; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2o-dis-sio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1176.22070567; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2o-dis-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1917.42946945; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/HOBr/phonopy/disp_004 disp_004 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -325.17999803; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/HOBr/phonopy/disp_006 disp_006 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -324.81648131; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/HOBr/phonopy/disp_005 disp_005 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -323.45419014; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2o-dis-m-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -3072.12721374; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Pristine h2o-dis-b-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2078.40234976; 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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