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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Apr-2020 | CO2_on_O_of_AuIsland | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -558.04231795; eV | |||
 | 27-Apr-2020 | CO2_on_Pb_of_AuIsland | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -559.53692927; eV | |||
 | 2-Oct-2023 | /Co3O4 Co3O4-bulk | Benzidi, Hind | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -618.61680253; eV | |||
 | 2-Oct-2023 | /Co3O4 Co3O4-dft-u | Benzidi, Hind | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | N/A | DFT | - | -354.27003508; eV | |||
 | 2-Oct-2023 | /Co3O4 Co3O4_Co_diss | Benzidi, Hind | vasp; 5.3.3; 18Dez12 (build Mar 13 2019 16:05:56) complex | Single point | DFT | - | -693.42086038; eV | |||
 | 2-Oct-2023 | /Co3O4 Co3O4_Co_diss_dft-u_vacc | Benzidi, Hind | vasp; 5.3.3; 18Dez12 (build Mar 13 2019 16:05:56) complex | Single point | DFT | - | -626.99682270; eV | |||
 | 2-Oct-2023 | /Co3O4 Co3O4_surf | Benzidi, Hind | vasp; 5.3.3; 18Dez12 (build Mar 13 2019 16:05:56) complex | Single point | DFT | - | -718.10417964; eV | |||
 | 2-Oct-2023 | /Co3O4 Co3O4_surf_dft-u | Benzidi, Hind | vasp; 5.3.3; 18Dez12 (build Mar 13 2019 16:05:56) complex | Single point | DFT | - | -604.69436952; eV | |||
 | 2-Oct-2023 | /Co3O4 Co3O4_surf_dft-u_solv | Benzidi, Hind | vasp; 5.3.3; 18Dez12 (build Mar 13 2019 16:05:56) complex | Single point | DFT | - | -602.37510450; eV | |||
 | 2-Oct-2023 | /Co3O4 Co3O4_surf_pbe_solv | Benzidi, Hind | vasp; 5.3.3; 18Dez12 (build Mar 13 2019 16:05:56) complex | Single point | DFT | - | -720.26728138; eV | |||
 | 2-Oct-2023 | /Co3O4 Co3O4_surf_pbesol | Benzidi, Hind | vasp; 5.3.3; 18Dez12 (build Mar 13 2019 16:05:56) complex | Single point | DFT | - | -709.24270771; eV | |||
 | 2-Oct-2023 | /Co3O4 Co3O4_surf_pbesol_solv | Benzidi, Hind | vasp; 5.3.3; 18Dez12 (build Mar 13 2019 16:05:56) complex | Single point | DFT | - | -711.32419492; eV | |||
 | 26-Feb-2024 | co_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -113.343959872; Eh | |||
 | 26-Feb-2024 | co_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -113.340322823; Eh | |||
 | 14-Nov-2022 | /CO_CO-CO_ads Cu100_0Cl | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -320.44783997; eV | |||
 | 14-Nov-2022 | /CO_CO-CO_ads Cu100_0Cl-CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -336.29268215; eV | |||
 | 14-Nov-2022 | /CO_CO-CO_ads Cu100_0Cl-COCO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -349.72835360; eV | |||
 | 22-Dec-2022 | /CO_CO-CO_ads Cu100_0Cl-H | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -323.90821911; eV | |||
 | 14-Nov-2022 | /CO_CO-CO_ads Cu100_1Cl | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -324.40096844; eV | |||
 | 14-Nov-2022 | /CO_CO-CO_ads Cu100_1Cl-CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -340.14747962; eV |