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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/cu/111 cu-1231-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -208.95298708; eV | ||||
28-Sep-2022 | /FG_dataset/group4/cu/111 cu-2421-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -218.31443122; eV | ||||
28-Sep-2022 | /FG_dataset/group4/cu/111 cu-2422-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -217.74965595; eV | ||||
28-Sep-2022 | /FG_dataset/group4/cu/111 cu-2431-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -224.96065957; eV | ||||
28-Sep-2022 | /FG_dataset/group4/cu/111 cu-3621-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -234.98839069; eV | ||||
28-Sep-2022 | /FG_dataset/group4/cu/111 cu-3622-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -234.51792789; eV | ||||
28-Sep-2022 | /FG_dataset/group4/cu/111 cu-3623-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -234.75247004; eV | ||||
28-Sep-2022 | /FG_dataset/group4/cu/111 cu-3631-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -241.89763722; eV | ||||
28-Sep-2022 | /FG_dataset/group4/cu/111 cu-3632-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -241.23774870; eV | ||||
28-Sep-2022 | /FG_dataset/group4/cu/111 cu-4821-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -251.64030036; eV | ||||
28-Sep-2022 | /FG_dataset/group4/cu/111 cu-4822-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -251.57943758; eV | ||||
28-Sep-2022 | /FG_dataset/group4/cu/111 cu-4823-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -251.18483019; eV | ||||
28-Sep-2022 | /FG_dataset/group4/cu/111 cu-4824-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -251.31109462; eV | ||||
28-Sep-2022 | /FG_dataset/group4/cu/111 cu-4825-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -251.51097318; eV | ||||
28-Sep-2022 | /FG_dataset/group4/cu/111 cu-4826-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -251.41318751; eV | ||||
28-Sep-2022 | /FG_dataset/group4/cu/111 cu-4831-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -258.56930939; eV | ||||
28-Sep-2022 | /FG_dataset/group4/cu/111 cu-4832-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -258.55521230; eV | ||||
28-Sep-2022 | /FG_dataset/group4/cu/111 cu-4833-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.97095516; eV | ||||
28-Sep-2022 | /FG_dataset/group4/gas 1221 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -29.73755935; eV | ||||
28-Sep-2022 | /FG_dataset/group4/gas 1231 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -37.08540447; eV |