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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 200_facet | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -44.04259391; 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_2 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -324.76882716; 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_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/Neutral Site_10 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -50.95324876; eV | |||
 | 17-Apr-2020 | /H_coverage/Bare_ZnSe/Added_electron Site_10 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -52.34224430; eV | |||
 | 17-Apr-2020 | /Molecules CO | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:46:31) gamma-only | Geometry optimization | DFT | - | -14.78486492; eV | |||
 | 17-Apr-2020 | ZnSe_bulk | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -24.75056211; eV |
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