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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Apr-2020 | /H_coverage/Bare_ZnSe/Added_electron Site_7 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -53.58462933; 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 | /MEMI_coverage 25pc_coverage | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -211.63095239; eV | ||||
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 |
Results 21-30 of 52 (Search time: 0.001 seconds).