Browsing by Title
Showing results 17421 to 17440 of 63196
< 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/pd/111 pd-4824-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -321.29812035; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pd/111 pd-4825-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -321.49012836; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pd/111 pd-4826-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -321.39898166; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pd/111 pd-4831-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -328.54939070; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pd/111 pd-4832-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -328.51226714; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pd/111 pd-4833-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -327.93571242; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pt/111 pt-1221-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -312.82491663; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pt/111 pt-1231-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -320.37120619; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pt/111 pt-2421-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -329.69259548; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pt/111 pt-2422-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -329.16219920; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pt/111 pt-2431-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -336.35849359; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pt/111 pt-3621-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -346.38858187; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pt/111 pt-3622-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -345.94111792; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pt/111 pt-3623-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -346.16368512; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pt/111 pt-3631-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -353.31888666; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pt/111 pt-3632-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.62998440; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pt/111 pt-4821-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -363.06451873; eV | ||||
28-Sep-2022 | /FG_dataset/group4/pt/111 pt-4822-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -362.98070365; eV | ||||
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 |