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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/ru/0001 ru-25N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -468.15947703; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ru/0001 ru-27N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -476.67146967; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ru/0001 ru-27N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -476.34987802; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ru/0001 ru-37N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -485.28166979; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ru/0001 ru-37N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -484.83267831; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ru/0001 ru-37N3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -485.01276514; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ru/0001 ru-37N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -485.40655442; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ru/0001 ru-37N5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -485.55552469; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ru/0001 ru-39N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -493.34639912; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ru/0001 ru-39N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -493.40596978; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ru/0001 ru-39N3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -492.94731877; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ru/0001 ru-39N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -492.66734550; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ru/0001 ru-49N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -501.82517029; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ru/0001 ru-49N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -501.93190760; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ru/0001 ru-49N3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -501.52039224; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ru/0001 ru-49N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -501.36238432; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ru/0001 ru-49N5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -501.64371553; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ru/0001 ru-49N6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -501.66916199; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ru/0001 ru-49N7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -501.51893140; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ru/0001 ru-49N8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -501.37831637; eV |