Browsing by Author Vidal López, Anna
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
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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 | /CO2 10 | 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 2 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -262.56187274; eV | ||||
27-Aug-2021 | /CO2 3 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -262.17108724; eV | ||||
27-Aug-2021 | /CO2 4 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -269.37545501; eV | ||||
27-Aug-2021 | /CO2 5 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -269.50808277; eV | ||||
27-Aug-2021 | /CO2 6 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -269.44274924; eV | ||||
27-Aug-2021 | /CO2 7 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -271.05688163; eV | ||||
27-Aug-2021 | /CO2 8 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -270.98315417; eV | ||||
27-Aug-2021 | /CO2 9 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -270.74325297; eV | ||||
27-Aug-2021 | /CO2 TS1 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -260.14116154; eV | ||||
27-Aug-2021 | /CO2 TS2 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -262.02110382; eV | ||||
27-Aug-2021 | /CO2 TS3 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -267.91240280; eV | ||||
27-Aug-2021 | /CO2 TS4 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -269.37614408; eV | ||||
27-Aug-2021 | /CO2 TS5 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -269.06309969; eV | ||||
27-Aug-2021 | /CO2 TS6 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -270.13620324; eV | ||||
27-Aug-2021 | /CO2 TS7 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -270.39418574; 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-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-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 |