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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-Feb-2021 | /Adsorption/CN/N hcp | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -68.05082518; eV | ||||
25-Feb-2021 | /Adsorption/CN/N top | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -67.69339238; eV | ||||
6-Sep-2023 | /adsorption/Co/C fcc | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -445.06356612; eV | ||||
6-Sep-2023 | /adsorption/Co/C hcp | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -445.37767616; eV | ||||
6-Sep-2023 | /adsorption/Co/C top | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -443.22529210; eV | ||||
6-Sep-2023 | /adsorption/Co/C2H4 brg | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -469.63212074; eV | ||||
6-Sep-2023 | /adsorption/Co/C2H4 from2CH2 | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -470.12287909; eV | ||||
6-Sep-2023 | /adsorption/Co/C2H4 hcp+top | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -470.12525114; eV | ||||
6-Sep-2023 | /adsorption/Co/C2H4 top | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -469.99372978; eV | ||||
6-Sep-2023 | /adsorption/Co/CH hcp | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -449.64103122; eV | ||||
6-Sep-2023 | /adsorption/Co/CH top_become_fcc | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -449.46737695; eV | ||||
6-Sep-2023 | /adsorption/Co/CH2 fcc | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -453.19909250; eV | ||||
6-Sep-2023 | /adsorption/Co/CH2 hcp | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -453.25576713; eV | ||||
6-Sep-2023 | /adsorption/Co/CH2 top | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -452.24914018; eV | ||||
6-Sep-2023 | /adsorption/Co/CO fcc | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -453.56939700; eV | ||||
6-Sep-2023 | /adsorption/Co/CO hcp | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -453.59001667; eV | ||||
6-Sep-2023 | /adsorption/Co/CO top | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -453.56739569; eV | ||||
6-Sep-2023 | /adsorption/Co/H fcc | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -440.89667490; eV | ||||
6-Sep-2023 | /adsorption/Co/H hcp | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -440.85808746; eV | ||||
6-Sep-2023 | /adsorption/Co/H top | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -440.28031468; eV |