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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/pd/111 pd-38Z8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -315.71069040; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pd/111 pd-38Z9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -315.36984199; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pd/111 pd-38Za-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -315.33239206; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pd/111 pd-4aZ1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.51985126; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pd/111 pd-4aZ2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.63148027; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pd/111 pd-4aZ3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.82840893; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pd/111 pd-4aZ4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.91266940; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pd/111 pd-4aZ5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.49040241; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pd/111 pd-4aZ6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.07270138; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pd/111 pd-4aZ7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.09407300; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pd/111 pd-4aZ8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.10993147; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pd/111 pd-4aZ9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.56094385; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pd/111 pd-4aZa-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.44908066; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pd/111 pd-4aZb-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.43146545; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pd/111 pd-4aZc-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.35749391; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pd/111 pd-4aZd-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.18538884; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pd/111 pd-4aZe-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.35194716; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pd/111 pd-4aZf-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.44893633; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pd/111 pd-4aZg-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.16323683; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pd/111 pd-4aZh-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -332.34173697; eV |