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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-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 | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-38Z7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -127.36164778; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-38Z8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -127.70026986; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-38Z9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -126.46014697; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-38Za-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -127.33437757; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZ1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.56804980; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZ2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.49644483; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZ3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.78973656; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZ4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.80067767; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZ5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.47470470; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZ6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.07317053; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/zn/0001 zn-4aZ7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.08255383; eV | ||||
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 |