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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/os/0001 os-37N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -581.27050271; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/os/0001 os-37N5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -581.33337607; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/os/0001 os-39N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -589.15015135; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/os/0001 os-39N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -589.20212001; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/os/0001 os-39N3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -588.72912873; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/os/0001 os-39N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -588.43685399; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/os/0001 os-49N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.62759841; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/os/0001 os-49N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.74362318; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/os/0001 os-49N3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.30293056; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/os/0001 os-49N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.08921895; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/os/0001 os-49N5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.31936982; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/os/0001 os-49N6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.46544571; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/os/0001 os-49N7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.23869158; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/os/0001 os-49N8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.16170075; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/os/0001 os-49N9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.96958770; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/os/0001 os-49Na-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.38128977; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/os/0001 os-4bN1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.81119664; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/os/0001 os-4bN2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.87999780; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/os/0001 os-4bN3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.84899468; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/os/0001 os-4bN4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.82569050; eV |