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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/group2/ru/0001 ru-4a14-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -504.17616168; eV | ||||
28-Sep-2022 | /FG_dataset/group2/zn/0001 zn-1211-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -76.14029013; eV | ||||
28-Sep-2022 | /FG_dataset/group2/zn/0001 zn-2201-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -76.93793739; eV | ||||
28-Sep-2022 | /FG_dataset/group2/zn/0001 zn-2401-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -86.03026434; eV | ||||
28-Sep-2022 | /FG_dataset/group2/zn/0001 zn-2411-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -93.19531669; eV | ||||
28-Sep-2022 | /FG_dataset/group2/zn/0001 zn-2601-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -94.55563483; eV | ||||
28-Sep-2022 | /FG_dataset/group2/zn/0001 zn-2611-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -100.47991411; eV | ||||
28-Sep-2022 | /FG_dataset/group2/zn/0001 zn-2612-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -101.12610527; eV | ||||
28-Sep-2022 | /FG_dataset/group2/zn/0001 zn-3401-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -93.99840433; eV | ||||
28-Sep-2022 | /FG_dataset/group2/zn/0001 zn-3601-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -102.84793655; eV | ||||
28-Sep-2022 | /FG_dataset/group2/zn/0001 zn-3611-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -110.06326428; eV | ||||
28-Sep-2022 | /FG_dataset/group2/zn/0001 zn-3611-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -110.16298148; eV | ||||
28-Sep-2022 | /FG_dataset/group2/zn/0001 zn-3801-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -111.21370887; eV | ||||
28-Sep-2022 | /FG_dataset/group2/zn/0001 zn-3811-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -117.33297666; eV | ||||
28-Sep-2022 | /FG_dataset/group2/zn/0001 zn-3812-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -117.70502089; eV | ||||
28-Sep-2022 | /FG_dataset/group2/zn/0001 zn-3813-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -117.89057050; eV | ||||
28-Sep-2022 | /FG_dataset/group2/zn/0001 zn-4601-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -110.83908002; eV | ||||
28-Sep-2022 | /FG_dataset/group2/zn/0001 zn-4602-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -110.63806790; eV | ||||
28-Sep-2022 | /FG_dataset/group2/zn/0001 zn-4801-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -119.45025224; eV | ||||
28-Sep-2022 | /FG_dataset/group2/zn/0001 zn-4802-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -119.60777402; eV |