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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_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 | |||
 | 17-Apr-2020 | /Intermediates CO2-_intermediate | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -345.55679757; eV | |||
 | 17-Apr-2020 | /H_coverage/MEMI_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 | - | -325.08186446; eV | |||
 | 17-Apr-2020 | /H_coverage/MEMI_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 | - | -325.20744933; eV | |||
 | 17-Apr-2020 | /H_coverage/Bare_ZnSe/Neutral Site_9 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -51.32269611; 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 | /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_3 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -52.58628978; eV |
Results 31-40 of 52 (Search time: 0.001 seconds).