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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/group2/rh/111 rh-2612-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -381.28724353; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-3401-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -376.27316044; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-3601-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -383.66084277; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-3611-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -390.01969961; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-3611-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -390.41305863; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-3801-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -391.18843818; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-3811-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -397.43556095; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-3812-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -397.93184018; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-3813-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -398.06878223; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-4601-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -391.71777570; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-4602-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -392.85094772; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-4801-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -400.25090990; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-4802-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -400.33440717; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-4803-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -400.30774513; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-4804-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -400.35354993; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-4811-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -406.68969474; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-4811-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -407.06919293; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-4a01-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -407.87206743; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-4a02-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -407.87566841; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-4a11-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -414.61954043; eV |