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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-May-2019 | /FePO4 6_EeOC_Cl_H-Clstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1247.86736159; eV | ||||
20-May-2019 | /FePO4 7_EeOC_Ofc-Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1247.95361862; eV | ||||
20-May-2019 | /FePO4 7_EeOC_Ofc-Hstrip_Final | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1248.82778487; eV | ||||
20-May-2019 | /FePO4 7_EeOC_Cl-Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1253.21445629; eV | ||||
20-May-2019 | /FePO4 9_EeOC_Cl-Hstrip_Initial | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Geometry optimization | DFT | - | -1254.06979471; eV | ||||
16-Jun-2023 | /GSH GSH-H_tt_155_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -1406.22273168; Eh | ||||
17-Nov-2021 | /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4k | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -751.03920283; Eh | ||||
10-Sep-2019 | 5_ads-m-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -580.14607558; eV | ||||
10-Sep-2019 | 2_ads-t_t-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -365.56927530; eV | ||||
10-Sep-2019 | 2_ads-m_t-4 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -365.26557213; eV |
Results 71-80 of 3264 (Search time: 0.002 seconds).