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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/group3N/ag/111 ag-49N8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -203.00704426; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ag/111 ag-49N9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -203.71874073; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ag/111 ag-49Na-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -203.33894397; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ag/111 ag-4bN1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -211.64190296; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ag/111 ag-4bN2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -211.71822749; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ag/111 ag-4bN3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -211.72346167; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ag/111 ag-4bN4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -211.82058977; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ag/111 ag-4bN5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -211.29535361; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ag/111 ag-4bN6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -211.33011396; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ag/111 ag-4bN7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -211.07474292; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/au/111 au-13N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -178.67548338; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/au/111 au-15N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -187.14455031; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/au/111 au-25N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -195.63446870; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/au/111 au-25N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -195.26871594; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/au/111 au-27N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -203.86240578; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/au/111 au-27N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -203.55501266; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/au/111 au-37N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -212.27537002; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/au/111 au-37N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -211.96640181; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/au/111 au-37N3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -212.11092107; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/au/111 au-37N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -211.01609395; eV |