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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/Adsorptions/CO CO-Model1 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -206.83917673; 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/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/Adsorptions/CO CO-Model2 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 31 2018 12:28:05) complex | Geometry optimization | DFT | - | -220.87120817; eV | |||
 | 27-Aug-2021 | /Model_System/Adsorptions/CO CO-Model4 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -248.30933021; eV | |||
 | 27-Aug-2021 | /Model_System/Adsorptions/CO CO-Model5 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 31 2018 12:28:05) complex | Geometry optimization | DFT | - | -255.08485274; eV | |||
 | 27-Aug-2021 | /Model_System/Adsorptions/H Model1b | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 31 2018 12:28:05) complex | Geometry optimization | DFT | - | -200.62669064; eV | |||
 | 27-Aug-2021 | /Model_System/Adsorptions/H Model1 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -198.04306414; eV | |||
 | 27-Aug-2021 | /Model_System/Adsorptions/H Cu111 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -35.52868460; eV | |||
 | 27-Aug-2021 | /Model_System/Models Cu4-2D-Mo2C | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 31 2018 12:28:05) complex | Geometry optimization | DFT | - | -196.73853835; eV |
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