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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/zn/0001 zn-49N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -131.96343431; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/zn/0001 zn-49N3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -131.62711975; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/zn/0001 zn-49N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -131.64321046; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/zn/0001 zn-49N5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -131.76591524; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/zn/0001 zn-49N6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -131.82435596; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/zn/0001 zn-49N7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -131.77796618; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/zn/0001 zn-49N8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -131.52648777; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/zn/0001 zn-49N9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -132.19581730; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/zn/0001 zn-49Na-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -131.86225506; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/zn/0001 zn-4bN1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -140.13357427; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/zn/0001 zn-4bN2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -140.21744583; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/zn/0001 zn-4bN3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -140.21193665; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/zn/0001 zn-4bN4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -140.28121353; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/zn/0001 zn-4bN5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -139.83751460; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/zn/0001 zn-4bN6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -139.86077744; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/zn/0001 zn-4bN7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -139.60062878; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/ag/111 ag-12S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -145.69047341; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/ag/111 ag-14S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -153.47910049; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/ag/111 ag-24S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -162.35579208; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/ag/111 ag-26S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -170.12714556; eV |