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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Feb-2023 | /M_P_din6_as_c2_36/Ni_P_din6_as_c2_36 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.49664585; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_36/Cu_P_din6_as_c2_36 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.10101912; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_36/Au_P_din6_as_c2_36 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.32548952; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_36/Ir_P_din6_as_c2_36 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.85395265; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_36/Fe_P_din6_as_c2_36 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.84890106; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_36/Au_P_din6_as_c2_36 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.81402569; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_36/Co_P_din6_as_c2_36 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.90548101; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_36/Os_P_din6_as_c2_36 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.65365559; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/110 C2H4O | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -531.73777775; eV | |||
 | 6-Sep-2024 | /BP86/V V01O05-6H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - |
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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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