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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/pt/111 pt-1211-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -305.59490967; eV | ||||
28-Sep-2022 | /FG_dataset/group2/pt/111 pt-2201-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -306.73288327; eV | ||||
28-Sep-2022 | /FG_dataset/group2/pt/111 pt-2401-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -315.93933703; eV | ||||
28-Sep-2022 | /FG_dataset/group2/pt/111 pt-2411-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -322.47006405; eV | ||||
28-Sep-2022 | /FG_dataset/group2/pt/111 pt-2601-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -323.53411517; eV | ||||
28-Sep-2022 | /FG_dataset/group2/pt/111 pt-2611-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -329.51688406; eV | ||||
28-Sep-2022 | /FG_dataset/group2/pt/111 pt-2612-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -330.25228895; eV | ||||
28-Sep-2022 | /FG_dataset/group2/pt/111 pt-3401-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -325.20676668; eV | ||||
28-Sep-2022 | /FG_dataset/group2/pt/111 pt-3601-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.66198644; eV | ||||
28-Sep-2022 | /FG_dataset/group2/pt/111 pt-3611-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -339.09800009; eV | ||||
28-Sep-2022 | /FG_dataset/group2/pt/111 pt-3611-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -339.34363431; eV | ||||
28-Sep-2022 | /FG_dataset/group2/pt/111 pt-3801-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -340.24808926; eV | ||||
28-Sep-2022 | /FG_dataset/group2/pt/111 pt-3811-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -346.43063116; eV | ||||
28-Sep-2022 | /FG_dataset/group2/pt/111 pt-3812-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -346.88628268; eV | ||||
28-Sep-2022 | /FG_dataset/group2/pt/111 pt-3813-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -347.05955481; eV | ||||
28-Sep-2022 | /FG_dataset/group2/pt/111 pt-4601-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -340.61588842; eV | ||||
28-Sep-2022 | /FG_dataset/group2/pt/111 pt-4602-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -341.86958516; eV | ||||
28-Sep-2022 | /FG_dataset/group2/pt/111 pt-4801-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -349.27804280; eV | ||||
28-Sep-2022 | /FG_dataset/group2/pt/111 pt-4802-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -349.38307334; eV | ||||
28-Sep-2022 | /FG_dataset/group2/pt/111 pt-4803-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -349.33188537; eV |