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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Sep-2022 | /FG_dataset/metal_surfaces/ir/111 ir-111 | Morandi, Santiago | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -408.05800262; eV | ||||
28-Sep-2022 | /FG_dataset/metal_surfaces/ni/111 ni-111 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -250.91869356; eV | ||||
28-Sep-2022 | /FG_dataset/metal_surfaces/os/0001 os-0001 | Morandi, Santiago | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -518.61939974; eV | ||||
28-Sep-2022 | /FG_dataset/metal_surfaces/pd/111 pd-111 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -241.23300654; eV | ||||
28-Sep-2022 | /FG_dataset/metal_surfaces/pt/111 pt-111 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -282.75561201; eV | ||||
28-Sep-2022 | /FG_dataset/metal_surfaces/rh/111 rh-111 | Morandi, Santiago | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -333.72858462; eV | ||||
28-Sep-2022 | /FG_dataset/metal_surfaces/ru/0001 ru-0001 | Morandi, Santiago | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -423.06851142; eV | ||||
28-Sep-2022 | /FG_dataset/metal_surfaces/zn/0001 zn-0001 | Morandi, Santiago | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -53.85841374; eV | ||||
28-Sep-2022 | /FG_dataset/oximes/ag/111 ag-13Y1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -158.91695227; eV | ||||
28-Sep-2022 | /FG_dataset/oximes/ag/111 ag-25Y1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -175.78205840; eV | ||||
28-Sep-2022 | /FG_dataset/oximes/ag/111 ag-25Y2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -175.78475966; eV | ||||
28-Sep-2022 | /FG_dataset/oximes/ag/111 ag-37Y1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -192.22604790; eV | ||||
28-Sep-2022 | /FG_dataset/oximes/ag/111 ag-37Y2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -192.38587425; eV | ||||
28-Sep-2022 | /FG_dataset/oximes/ag/111 ag-37Y3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -192.63427622; eV | ||||
28-Sep-2022 | /FG_dataset/oximes/ag/111 ag-49Y1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -209.09951235; eV | ||||
28-Sep-2022 | /FG_dataset/oximes/ag/111 ag-49Y2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -209.02282864; eV | ||||
28-Sep-2022 | /FG_dataset/oximes/ag/111 ag-49Y3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -208.89725525; eV | ||||
28-Sep-2022 | /FG_dataset/oximes/ag/111 ag-49Y4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -209.03168061; eV | ||||
28-Sep-2022 | /FG_dataset/oximes/ag/111 ag-49Y5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -209.12129653; eV | ||||
28-Sep-2022 | /FG_dataset/oximes/ag/111 ag-49Y6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -209.13922061; eV |