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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Feb-2024 | /ZnZrOx/Zn₄ZrOx-configurations Zn₄ZrOx-conf4d | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1734.43657956; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/os/0001 os-4aZa-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.88627312; eV | |||
 | 16-Jan-2026 | /FG_dataset/amides/pd/111 pd-49X1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -327.06173896; eV | |||
 | 16-Jan-2026 | /BM_dataset/polyurethanes/ag mol17 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -533.99336182; eV | |||
 | 14-Jun-2024 | /NEBs Cu100_0_00ML-CO_B-CO_B-3-ts | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | - | |||
 | 14-Jun-2024 | /NEBs Cu100_0_00ML-CO_B-CO_B-3-is | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₅ZrOx-3Ovac-configurations Zn₅ZrOx-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1723.10151540; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₅ZrOx-3Ovac-configurations Zn₅ZrOx-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1722.14538249; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₅ZrOx-3Ovac-configurations Zn₅ZrOx-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1723.28515660; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₅ZrOx-3Ovac-configurations Zn₅ZrOx-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1723.41594175; 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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