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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Aug-2021 | /RWGS TS11 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -248.06288302; eV | |||
 | 27-Aug-2021 | /RWGS 16 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -249.10650938; eV | |||
 | 27-Aug-2021 | /RWGS 15 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -249.40412067; eV | |||
 | 27-Aug-2021 | /RWGS 17 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -248.93699492; eV | |||
 | 27-Aug-2021 | /RWGS 13 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -255.02078514; eV | |||
 | 27-Aug-2021 | /RWGS 14 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -242.09870640; eV | |||
 | 27-Aug-2021 | /CO2 1 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -261.20756977; eV | |||
 | 27-Aug-2021 | /Model_System/Adsorptions/CO CO-Cu2O111 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -240.31266293; eV | |||
 | 27-Aug-2021 | /Model_System/Adsorptions/CO CO-Cu111 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -44.51172770; eV | |||
 | 27-Aug-2021 | /Model_System/Bader CuObulk | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 31 2018 12:28:05) complex | Single point | DFT | - | -10.38139122; eV |
Results 31-40 of 75 (Search time: 0.001 seconds).