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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Apr-2020 | /Surfaces 220_facet | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -46.65299292; eV | ||||
17-Apr-2020 | /H_coverage/MEMI_Znse/Added_electron Site_4 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -324.34511246; eV | ||||
17-Apr-2020 | /H_coverage/Bare_ZnSe/Neutral Site_5 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -51.37420374; eV | ||||
17-Apr-2020 | /H_coverage/Bare_ZnSe/Neutral Site_6 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -50.95369302; eV | ||||
17-Apr-2020 | /H_coverage/Bare_ZnSe/Added_electron Site_6 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -52.34211099; eV | ||||
17-Apr-2020 | /H_coverage/Bare_ZnSe/Added_electron Site_5 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -53.58488532; eV | ||||
17-Apr-2020 | /H_coverage/Bare_ZnSe/Added_electron Site_8 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -53.58454710; eV | ||||
17-Apr-2020 | /Molecules H2 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:46:31) gamma-only | Geometry optimization | DFT | - | -6.77207933; eV | ||||
17-Apr-2020 | /Molecules H2O | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -14.23261679; eV | ||||
26-Sep-2023 | (2,3,2)_1 | Mates Torres, Eric | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -1324.23013757; eV |
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