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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-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 | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-4a12-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -414.76868984; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-4a13-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -414.74396884; eV | ||||
28-Sep-2022 | /FG_dataset/group2/rh/111 rh-4a14-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -414.82917268; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-1211-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -446.47196226; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-2201-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -449.18172158; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-2401-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -456.26608882; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-2411-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -463.16783037; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-2601-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -463.79367318; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-2611-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -469.71690148; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-2612-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -470.68314469; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-3401-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -465.63267946; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-3601-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -473.11360577; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-3611-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -479.29498845; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-3611-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -479.81830808; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-3801-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -480.49531467; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-3811-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -486.81654934; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-3812-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -487.33076890; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-3813-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -487.42355083; eV | ||||
28-Sep-2022 | /FG_dataset/group2/ru/0001 ru-4601-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -482.39382521; eV |