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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Aug-2021 | /Model_System/Models Cu2O111 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -226.72304506; eV | |||
 | 27-Aug-2021 | /Model_System/Frequences/PBE0 CO_molecule | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Frequencies | DFT | - | -19.25887560; eV | |||
 | 27-Aug-2021 | /Model_System/Models Cu2O | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -11.97861676; eV | |||
 | 27-Aug-2021 | /Model_System/Models CuO | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 31 2018 12:28:05) complex | Geometry optimization | DFT | - | -10.37957021; eV | |||
 | 27-Aug-2021 | /Model_System/Models Cu | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 31 2018 12:28:05) complex | Geometry optimization | DFT | - | -2.56470513; eV | |||
 | 27-Aug-2021 | /Model_System/Frequences/BEEF_vdW CO+Model2 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Frequencies | DFT | - | -220.88097201; eV | |||
 | 27-Aug-2021 | /Model_System/Adsorptions/CO CO-Model3 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -241.77838830; eV | |||
 | 27-Aug-2021 | /Model_System/Frequences/BEEF_vdW CO+Model1 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Frequencies | DFT | - | -206.84093218; eV | |||
 | 27-Aug-2021 | /Model_System/Frequences/BEEF_vdW Cu2O111 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Frequencies | DFT | - | -240.31266288; eV | |||
 | 27-Aug-2021 | /Model_System/Frequences/BEEF_vdW Cu111 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Frequencies | DFT | - | -44.51171969; eV |
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