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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Oct-2021 | Glu_bidentate-1 | Mates Torres, Eric | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 23:55:50) complex | Geometry optimization | DFT | - | -384.64045377; eV | |||
 | 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 | - | -349.01070130; 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/Bare_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 | - | -51.37434184; 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 | 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 | |||
 | 21-Oct-2021 | 33rd | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.20456342; eV | |||
 | 21-Oct-2021 | 32rd | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.24085634; eV | |||
 | 17-Apr-2020 | /Surfaces 311_facet | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -111.73956598; 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 |
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