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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-Feb-2021 | /Bulk_Calculations/K_Point_Optimisation 11x11x11 | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -14.03835426; eV | ||||
25-Feb-2021 | /Bulk_Calculations/K_Point_Optimisation 7x7x7 | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -14.02878455; eV | ||||
25-Feb-2021 | /Bulk_Calculations/K_Point_Optimisation 9x9x9 | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -14.04704856; eV | ||||
25-Feb-2021 | /Bulk_Calculations/Lattice_Optimisation 0_9 | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -9.99958991; eV | ||||
25-Feb-2021 | /Bulk_Calculations/Lattice_Optimisation 1_05 | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -13.70908223; eV | ||||
25-Feb-2021 | /Bulk_Calculations Opt_Structure | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -14.04560197; eV | ||||
10-Sep-2019 | 1_ads-b-6 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.31363837; eV | ||||
25-Feb-2021 | /Ref_Structures NH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -20.65758541; eV | ||||
25-Feb-2021 | /Bulk_Calculations/K_Point_Optimisation 3x3x3 | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -14.21619876; eV | ||||
25-Feb-2021 | /Bulk_Calculations/K_Point_Optimisation 13x13x13 | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -14.03721575; eV |
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