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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/zn/0001 zn-4aZ8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.32857137; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZ9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.26513790; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZa-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.43024615; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZb-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.42717261; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZc-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.36448370; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZd-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.09481378; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZe-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.22470831; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZf-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.44114282; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZg-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.09726934; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZh-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.21901848; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZi-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.04554151; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZj-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.26522776; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZk-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.08674827; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZl-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -143.63243440; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZm-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -143.57596392; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZn-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.20571486; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZo-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -143.19316934; eV | ||||
28-Sep-2022 | /FG_dataset/aromatics/ag/111 ag-4411-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -182.19321688; eV | ||||
28-Sep-2022 | /FG_dataset/aromatics/ag/111 ag-4411-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -182.22058820; eV | ||||
28-Sep-2022 | /FG_dataset/aromatics/ag/111 ag-44S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -180.03305197; eV |