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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Apr-2020 | /Intermediates COOH-_intermediate | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -349.76320325; eV | |||
 | 17-Apr-2020 | /H_coverage/MEMI_Znse/Neutral Site_0 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -324.94699461; eV | |||
 | 17-Apr-2020 | /H_coverage/MEMI_Znse/Neutral Site_3 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -325.30886051; eV | |||
 | 17-Apr-2020 | /H_coverage/MEMI_Znse/Added_electron Site_9 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -324.80635811; eV | |||
 | 17-Apr-2020 | /H_coverage/MEMI_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 | - | -324.22754027; eV | |||
 | 17-Apr-2020 | /H_coverage/Bare_ZnSe/Neutral Site_8 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -51.37410248; eV | |||
 | 17-Apr-2020 | /MEMI_coverage 50pc_coverage | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -323.65823193; eV | |||
 | 17-Apr-2020 | /Surfaces 111_facet | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -91.85692232; eV | |||
 | 17-Apr-2020 | /H_coverage/MEMI_Znse/Added_electron Site_1 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -324.38525878; eV | |||
 | 17-Apr-2020 | /H_coverage/Bare_ZnSe/Neutral Site_2 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -51.37293969; eV |
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