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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Oct-2022 | /BM_dataset/plastics/gas PE | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -206.61948565; eV | ||||
11-Oct-2022 | /BM_dataset/plastics/gas PET | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -334.81520255; eV | ||||
11-Oct-2022 | /BM_dataset/plastics/gas PPit | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -256.25239953; eV | ||||
11-Oct-2022 | /BM_dataset/plastics/gas PPst | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -256.61073717; eV | ||||
11-Oct-2022 | /BM_dataset/plastics/gas PS | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -211.59859686; eV | ||||
11-Oct-2022 | /BM_dataset/plastics/pt PE | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1338.81419737; eV | ||||
11-Oct-2022 | /BM_dataset/plastics/pt PET | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1468.69568755; eV | ||||
11-Oct-2022 | /BM_dataset/plastics/pt PPit | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1388.20404055; eV | ||||
11-Oct-2022 | /BM_dataset/plastics/pt PPst | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1388.49754587; eV | ||||
11-Oct-2022 | /BM_dataset/plastics/pt PS | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1345.57274884; eV | ||||
11-Oct-2022 | /BM_dataset/plastics/ru PET | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2031.87203107; eV | ||||
11-Oct-2022 | /BM_dataset/plastics/ru PS | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1906.97640604; eV | ||||
11-Oct-2022 | /BM_dataset/polyurethanes/ag mol16 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -494.62122612; eV | ||||
11-Oct-2022 | /BM_dataset/polyurethanes/ag mol17 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -533.99336182; eV | ||||
11-Oct-2022 | /BM_dataset/polyurethanes/ag mol18 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -533.91868545; eV | ||||
11-Oct-2022 | /BM_dataset/polyurethanes/ag mol19 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -573.27168956; eV | ||||
11-Oct-2022 | /BM_dataset/polyurethanes/ag mol41 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -621.15780623; eV | ||||
11-Oct-2022 | /BM_dataset/polyurethanes/au mol16 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -720.85766062; eV | ||||
11-Oct-2022 | /BM_dataset/polyurethanes/au mol17 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -760.07426811; eV | ||||
11-Oct-2022 | /BM_dataset/polyurethanes/au mol18 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -759.99216945; eV |