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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-het-a-ruo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -906.92524403; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-het-a-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1226.30609141; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-het-a-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -393.76175233; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-het-a-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -385.93867630; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-het-a-cao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -416.20447999; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-het-b-t-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1468.79886469; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-hom-a-ruo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -907.74744266; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-hom-a-iro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -862.57930151; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-het-b-ceo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -299.60683256; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-hom-a-cao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -415.23650963; 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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