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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/gas 49N5 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -77.40077133; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/gas 49N6 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -77.11327330; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/gas 49N7 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -77.39302319; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/gas 49N8 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -77.06796387; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/gas 49N9 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -77.77524938; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/gas 49Na | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -77.48977885; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/gas 4bN1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -85.58634468; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/gas 4bN2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -85.69989968; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/gas 4bN3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -85.71219543; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/gas 4bN4 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -85.82663753; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/gas 4bN5 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -85.41231713; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/gas 4bN6 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -85.33333069; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/gas 4bN7 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -85.16960424; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ir/111 ir-13N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -436.57486319; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ir/111 ir-15N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -445.15017543; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ir/111 ir-25N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -453.95864207; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ir/111 ir-25N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -453.29933745; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ir/111 ir-27N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -461.82677519; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ir/111 ir-27N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -461.50105305; eV | ||||
28-Sep-2022 | /FG_dataset/group3N/ir/111 ir-37N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -470.43442681; eV |