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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/group3S/ru/0001 ru-48S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -495.43146937; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/ru/0001 ru-48S2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -495.41528581; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/ru/0001 ru-48S3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -495.52395379; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/ru/0001 ru-4aS1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -501.91402577; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/ru/0001 ru-4aS2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -501.90393611; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/ru/0001 ru-4aS3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -501.90151264; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/ru/0001 ru-4aS4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -501.93788571; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/ru/0001 ru-4aS5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -501.90312158; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/ru/0001 ru-4aS6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -501.99098262; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/zn/0001 zn-12S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -74.34634760; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/zn/0001 zn-14S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -81.85667050; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/zn/0001 zn-24S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -90.99335472; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/zn/0001 zn-26S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -98.49477625; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/zn/0001 zn-26S2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -98.59086596; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/zn/0001 zn-36S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -107.52640317; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/zn/0001 zn-36S2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -107.67891789; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/zn/0001 zn-38S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -115.16688511; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/zn/0001 zn-38S2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -115.18517939; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/zn/0001 zn-38S3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -115.23645209; eV | ||||
28-Sep-2022 | /FG_dataset/group3S/zn/0001 zn-48S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -124.16187760; eV |