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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jun-2023 | Pd-3xN6-Ni-4xN6-8.37_20 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1970.73647500; eV | |||
 | 30-Jun-2023 | Pt-3xN6-pristine-3xN6-7.37_12 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1972.64368811; eV | |||
 | 30-Jun-2023 | Pt-3xN6-pristine-3xN6-8.63_15 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1972.61612779; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Ni-4xN6-8.18_18 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1970.75069919; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Pd-3xN6-2.84_01 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1979.23465866; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Pd-3xN6-4.26_04 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1977.00245413; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Pd-3xN6-7.37_12 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1976.62340372; eV | |||
 | 26-Feb-2024 | ch3br-sime3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -462.472455713; Eh | |||
 | 30-Nov-2022 | /Lattice-incorporations/Subsurface c-ZnZrOx-subsurf_s2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -435.02497448; eV | |||
 | 30-Nov-2022 | /Lattice-incorporations/Surface c-ZnZrOx-surf_s1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -435.42335421; eV |
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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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