Browsing by Title
Showing results 15369 to 15388 of 63196
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Sep-2022 | /FG_dataset/amidines/pt/111 pt-4aZ8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.37065097; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pt/111 pt-4aZ9-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.53660667; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pt/111 pt-4aZa-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.99092462; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pt/111 pt-4aZb-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -374.02881608; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pt/111 pt-4aZc-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.89558884; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pt/111 pt-4aZd-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.82117792; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pt/111 pt-4aZe-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.98918530; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pt/111 pt-4aZf-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -374.04890309; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pt/111 pt-4aZg-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.79007889; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pt/111 pt-4aZh-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.22073616; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pt/111 pt-4aZi-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.75355325; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pt/111 pt-4aZj-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -374.02638946; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pt/111 pt-4aZk-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.14790354; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pt/111 pt-4aZl-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.26062099; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pt/111 pt-4aZm-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.29084103; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pt/111 pt-4aZn-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.92290614; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/pt/111 pt-4aZo-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.78663051; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-14Z1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -374.97305455; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-26Z1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -391.77601461; eV | ||||
28-Sep-2022 | /FG_dataset/amidines/rh/111 rh-26Z2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -392.20084440; eV |