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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZrO₂-bulk m-ZrO₂-vac-O₃-bulk | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -909.90220797; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZrO₂-bulk m-ZrO₂-vac-O₄-bulk | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -910.01145496; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZrO₂-bulk c-ZrO₂-vac-bulk | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -903.62773689; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZrO₂-bulk t-ZrO₂-vac-bulk | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1021.47006772; eV | |||
 | 14-Nov-2023 | /CO-adsorptions CO-Pt-MnO-conf2-frq | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Frequencies | DFT | - | -3693.23284594; eV | |||
 | 14-Nov-2023 | /CO-adsorptions CO-Pt-MnO-conf5-frq | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -3692.77930296; eV | |||
 | 14-Nov-2023 | /CO-adsorptions CO-Pt-MnO-conf6 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -3692.61892762; eV | |||
 | 1-Jul-2023 | pristine-3xN6-Ru-4xN6-6.31_10 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1968.17786266; eV | |||
 | 1-Jul-2023 | pristine-3xN6-Ru-4xN6-7.81_16 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1968.03611494; eV | |||
 | 26-Feb-2024 | ch3c6h4ome-br-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -399.407916786; Eh |
Results 40331-40340 of 106051 (Search time: 0.023 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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