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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_015 disp_015 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -180.62566676; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine nh3-iro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -875.49477557; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine nh3-ruo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -920.41224763; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine nh3-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -991.89069886; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine nh3-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1240.66756736; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine nh3-sno2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -768.88636158; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine nh3-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -398.75805784; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine nh3-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -406.91475376; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine nh3-mgo | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -403.10279963; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine nh3-cao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -430.58743420; 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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