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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/rh/111 rh-4aZ4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -425.42755882; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-4aZ5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -425.03923908; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-4aZ6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.54558415; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-4aZ7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.54788957; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-4aZ8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.70232266; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-4aZ9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.86644997; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-4aZa-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.87496191; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-4aZb-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -425.04924953; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-4aZc-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.77724646; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-4aZd-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.65958582; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-4aZe-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.84240628; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-4aZf-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.89392612; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-4aZg-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.62099941; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-4aZh-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.52067287; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-4aZi-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.59203151; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-4aZj-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.86740107; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-4aZk-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.46192632; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-4aZl-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.06862944; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-4aZm-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.16554507; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-4aZn-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.68528842; eV |