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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-4801-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -489.78504110; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-4802-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -489.55519794; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-4803-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -489.55380284; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-4804-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -489.56186664; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-4811-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -495.96316841; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-4811-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -496.47886452; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-4a01-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -497.13394739; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-4a02-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -497.12246173; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-4a11-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -503.96925626; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-4a12-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -504.10976477; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-4a13-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -504.08620396; eV | ||||
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 |