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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-b-hfo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1336.87956533; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-het-b-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1226.09044003; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-het-b-a-tio2 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1169.50311075; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-het-b-b-tio2 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1554.52017655; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-het-b-in2o3 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1125.40194352; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-hom-b-ruo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -908.09078360; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-hom-b-sno2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -757.16511917; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-hom-b-iro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -862.78233605; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-hom-b-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -781.46784716; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-hom-b-hfo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1334.93287300; 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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