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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/group4/ag/111 ag-4823-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -205.05173687; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ag/111 ag-4824-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -205.18570513; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ag/111 ag-4825-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -205.35852637; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ag/111 ag-4826-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -205.25434072; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ag/111 ag-4831-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -212.37305241; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ag/111 ag-4832-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -212.41587820; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ag/111 ag-4833-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -211.83620780; eV | ||||
28-Sep-2022 | /FG_dataset/group4/au/111 au-1221-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -180.71411559; eV | ||||
28-Sep-2022 | /FG_dataset/group4/au/111 au-1231-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -188.17038152; eV | ||||
28-Sep-2022 | /FG_dataset/group4/au/111 au-2421-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -197.64022821; eV | ||||
28-Sep-2022 | /FG_dataset/group4/au/111 au-2422-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -197.07147536; eV | ||||
28-Sep-2022 | /FG_dataset/group4/au/111 au-2431-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -204.30242766; eV | ||||
28-Sep-2022 | /FG_dataset/group4/au/111 au-3621-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -214.32587635; eV | ||||
28-Sep-2022 | /FG_dataset/group4/au/111 au-3622-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -213.85791992; eV | ||||
28-Sep-2022 | /FG_dataset/group4/au/111 au-3623-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -214.02559640; eV | ||||
28-Sep-2022 | /FG_dataset/group4/au/111 au-3631-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -221.13160641; eV | ||||
28-Sep-2022 | /FG_dataset/group4/au/111 au-3632-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -220.54616829; eV | ||||
28-Sep-2022 | /FG_dataset/group4/au/111 au-4821-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -230.93045876; eV | ||||
28-Sep-2022 | /FG_dataset/group4/au/111 au-4822-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -230.91444799; eV | ||||
28-Sep-2022 | /FG_dataset/group4/au/111 au-4823-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -230.54061312; eV |