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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 h2-hom-a-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -385.15046183; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-hom-a-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -392.51109045; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-het-b-zno | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -219.63417466; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-hom-a-mgo | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -386.42987618; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-hom-b-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1961.13155927; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-hom-b-c-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -823.93886563; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-hom-b-a-tio2 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1170.69957012; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-hom-b-b-tio2 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1555.63028006; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_039 disp_039 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -180.62130446; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_037 disp_037 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -180.61633266; 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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