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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 so2-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -398.81879931; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine so2-mgo | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -401.13065331; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine so2-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -406.48978742; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine co2-zno | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -236.65572553; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_is/fe_n3c1_is_N1/rel_331 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -650.83375692; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N0/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -660.74918859; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N4/dos dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -661.23743489; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N0/dos dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -660.88270846; eV | |||
 | 26-Nov-2024 | /fe_n4c0_o2/fe_n4c0_fs/fe_n4c0_fs_N0/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -660.78838059; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_is/fe_n3c1_is_N5/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -649.92487474; eV |
Results 88101-88110 of 103542 (Search time: 0.053 seconds).
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Subject
- 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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