Browsing by Title
Showing results 17321 to 17340 of 62999
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Sep-2022 | /FG_dataset/group4/pt/111 pt-4823-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -362.61594800; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pt/111 pt-4824-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -362.72434611; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pt/111 pt-4825-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -362.92850759; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pt/111 pt-4826-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -362.83035299; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pt/111 pt-4831-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -369.99116864; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pt/111 pt-4832-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -369.94319486; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pt/111 pt-4833-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -369.38353856; eV | ||||
28-Sep-2022 | /FG_dataset/group4/rh/111 rh-1221-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -363.86924892; eV | ||||
28-Sep-2022 | /FG_dataset/group4/rh/111 rh-1231-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -371.47367257; eV | ||||
28-Sep-2022 | /FG_dataset/group4/rh/111 rh-2421-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -380.72970904; eV | ||||
28-Sep-2022 | /FG_dataset/group4/rh/111 rh-2422-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -380.21162040; eV | ||||
28-Sep-2022 | /FG_dataset/group4/rh/111 rh-2431-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -387.37623503; eV | ||||
28-Sep-2022 | /FG_dataset/group4/rh/111 rh-3621-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -397.39807836; eV | ||||
28-Sep-2022 | /FG_dataset/group4/rh/111 rh-3622-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -396.98473271; eV | ||||
28-Sep-2022 | /FG_dataset/group4/rh/111 rh-3623-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -397.21898969; eV | ||||
28-Sep-2022 | /FG_dataset/group4/rh/111 rh-3631-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -404.37272548; eV | ||||
28-Sep-2022 | /FG_dataset/group4/rh/111 rh-3632-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -403.66645609; eV | ||||
28-Sep-2022 | /FG_dataset/group4/rh/111 rh-4821-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -414.12820648; eV | ||||
28-Sep-2022 | /FG_dataset/group4/rh/111 rh-4822-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -414.04948516; eV | ||||
28-Sep-2022 | /FG_dataset/group4/rh/111 rh-4823-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -413.65426946; eV |