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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/cu/111 cu-26Z4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -228.74657990; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/cu/111 cu-38Z1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -245.67874929; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/cu/111 cu-38Z2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -246.01414309; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/cu/111 cu-38Z3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -245.58060809; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/cu/111 cu-38Z4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -244.83217606; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/cu/111 cu-38Z5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -245.59147066; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/cu/111 cu-38Z6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -245.44415083; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/cu/111 cu-38Z7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -245.20945983; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/cu/111 cu-38Z8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -245.51178857; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/cu/111 cu-38Z9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -244.52070887; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/cu/111 cu-38Za-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -245.11649367; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/cu/111 cu-4aZ1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -262.44839648; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/cu/111 cu-4aZ2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -262.35347564; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/cu/111 cu-4aZ3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -262.65022020; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/cu/111 cu-4aZ4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -262.64847749; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/cu/111 cu-4aZ5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -262.26712726; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/cu/111 cu-4aZ6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -261.83963501; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/cu/111 cu-4aZ7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -261.85199933; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/cu/111 cu-4aZ8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -262.15377082; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/cu/111 cu-4aZ9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -262.05322600; eV |