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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/amidines/ru/0001 ru-4aZg-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -513.98125707; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ru/0001 ru-4aZh-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -514.04574014; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ru/0001 ru-4aZi-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -513.90660555; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ru/0001 ru-4aZj-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -514.14050055; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ru/0001 ru-4aZk-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -514.00802827; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ru/0001 ru-4aZl-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -514.09429872; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ru/0001 ru-4aZm-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -513.52712083; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ru/0001 ru-4aZn-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -513.96394482; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/ru/0001 ru-4aZo-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -514.06157338; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-14Z1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -94.70050525; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-26Z1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -111.10529415; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-26Z2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -111.53422901; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-26Z3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -110.74081423; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-26Z4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -110.97318529; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-38Z1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -127.81859649; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-38Z2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -128.14137046; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-38Z3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -127.81223045; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-38Z4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -126.75972782; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-38Z5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -127.85090514; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-38Z6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -127.73180513; eV |