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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/aromatics2/ni/111 ni-97N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -368.77649214; eV | ||||
28-Sep-2022 | /FG_dataset/aromatics2/ni/111 ni-97N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -368.73626009; eV | ||||
28-Sep-2022 | /FG_dataset/aromatics2/ni/111 ni-87N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -359.17811232; eV | ||||
28-Sep-2022 | /FG_dataset/aromatics2/ni/111 ni-87N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -359.15158835; eV | ||||
28-Sep-2022 | /FG_dataset/aromatics2/ni/111 ni-86S2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -351.59574125; eV | ||||
28-Sep-2022 | /FG_dataset/aromatics2/ni/111 ni-8612-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -353.29317126; eV | ||||
28-Sep-2022 | /FG_dataset/aromatics2/ni/111 ni-8611-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -353.22300155; eV | ||||
28-Sep-2022 | /FG_dataset/aromatics2/ir/111 ir-a801-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -530.92541296; eV | ||||
28-Sep-2022 | /FG_dataset/aromatics2/ir/111 ir-9802-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -521.07531149; eV | ||||
28-Sep-2022 | /FG_dataset/aromatics2/ir/111 ir-9801-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -521.21217882; eV |
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