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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Sep-2023 | /CuZrOx/Cu-ZrOx-1vac Cu-ZrOx-m4-conf8 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -433.73151079; eV | |||
 | 5-Sep-2023 | /CuZrOx/Cu-ZrOx-2vac Cu-ZrOx-2vac-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -425.44953269; eV | |||
 | 5-Sep-2023 | /CuZrOx/Cu-ZrOx-2vac Cu-ZrOx-2vac-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -425.42960494; eV | |||
 | 5-Sep-2023 | /CuZrOx/Cu-ZrOx-2vac Cu-ZrOx-2vac-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -425.33845644; eV | |||
 | 5-Sep-2023 | /CuZrOx/Cu-ZrOx-2vac Cu-ZrOx-2vac-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -425.32221415; eV | |||
 | 5-Sep-2023 | /CuZrOx/Cu-ZrOx-2vac Cu-ZrOx-2vac-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -425.95305595; eV | |||
 | 5-Sep-2023 | /CuZrOx/Cu-ZrOx-2vac Cu-ZrOx-2vac-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -425.27274030; eV | |||
 | 5-Sep-2023 | /CuZrOx/Cu-ZrOx-2vac Cu-ZrOx-2vac-conf7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -425.69111283; eV | |||
 | 5-Sep-2023 | /CuZrOx/CuZrO₂ Cu-ZrO₂-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -438.38868314; eV | |||
 | 5-Sep-2023 | /CuZrOx/CuZrO₂ Cu-ZrO₂-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -438.74857603; eV | |||
 | 5-Sep-2023 | /CuZrOx/CuZrO₂ Cu-ZrO₂-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -438.99729574; eV | |||
 | 5-Sep-2023 | /CuZrOx/CuZrO₂ Cu-ZrO₂-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -438.38819572; eV | |||
 | 2-Oct-2023 | /CWO_del_config CWO | Benzidi, Hind | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -744.96158157; eV | |||
 | 2-Oct-2023 | /CWO_del_config CWO_H2O-OH2 | Benzidi, Hind | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -745.38989642; eV | |||
 | 2-Oct-2023 | /CWO_del_config CWO_H2O-OH3 | Benzidi, Hind | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -748.29434418; eV | |||
 | 2-Oct-2023 | /CWO_del_config CWO_H2O_2-OH | Benzidi, Hind | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -753.79720388; eV | |||
 | 2-Oct-2023 | /CWO_del_config CWO_H2O_2-OH2 | Benzidi, Hind | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -781.92486200; eV | |||
 | 2-Oct-2023 | /CWO_del_config CWO_H2O_2-OH3 | Benzidi, Hind | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | - | |||
 | 2-Oct-2023 | /CWO_del_config CWO_H2O_3-OH | Benzidi, Hind | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -766.49327302; eV | |||
 | 2-Oct-2023 | /CWO_del_config CWO_H2O_4 | Benzidi, Hind | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -764.35729788; eV |