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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/ru/0001 ru-2421-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -470.21151095; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ru/0001 ru-2422-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -469.60646428; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ru/0001 ru-2431-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -476.75068429; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ru/0001 ru-3621-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -486.84155276; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ru/0001 ru-3622-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -486.35458998; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ru/0001 ru-3623-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -486.63526938; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ru/0001 ru-3631-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -493.85280569; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ru/0001 ru-3632-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -493.02182093; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ru/0001 ru-4821-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -503.49239674; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ru/0001 ru-4822-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -503.52733333; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ru/0001 ru-4823-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -503.00491563; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ru/0001 ru-4824-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -503.11516349; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ru/0001 ru-4825-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -503.34840540; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ru/0001 ru-4826-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -503.26566921; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ru/0001 ru-4831-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -510.55796050; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ru/0001 ru-4832-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -510.33487133; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ru/0001 ru-4833-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -509.80786674; eV | ||||
28-Sep-2022 | /FG_dataset/group4/zn/0001 zn-1221-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -83.80026525; eV | ||||
28-Sep-2022 | /FG_dataset/group4/zn/0001 zn-1231-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -91.29219134; eV | ||||
28-Sep-2022 | /FG_dataset/group4/zn/0001 zn-2421-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -100.69848014; eV |