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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/group4/ir/111 ir-4825-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -488.27065331; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ir/111 ir-4826-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -488.17738989; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ir/111 ir-4831-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -495.50194439; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ir/111 ir-4832-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -495.27232082; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ir/111 ir-4833-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -494.64086205; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ni/111 ni-1221-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -281.04489787; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ni/111 ni-1231-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -288.66376819; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ni/111 ni-2421-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -298.00027830; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ni/111 ni-2422-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -297.39505038; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ni/111 ni-2431-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -304.55625553; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ni/111 ni-3621-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -314.57995625; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ni/111 ni-3622-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -314.16954258; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ni/111 ni-3623-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -314.41990479; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ni/111 ni-3631-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -321.63933398; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ni/111 ni-3632-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -320.87524563; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ni/111 ni-4821-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -331.32931733; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ni/111 ni-4822-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -331.23159937; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ni/111 ni-4823-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -330.85416213; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ni/111 ni-4824-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -330.95521567; eV | ||||
28-Sep-2022 | /FG_dataset/group4/ni/111 ni-4825-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -331.16914432; eV |