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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Oct-2021 | 11rd_t | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.21255834; eV | |||
 | 21-Oct-2021 | Glu_bidentate-3 | Mates Torres, Eric | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 23:55:50) complex | Geometry optimization | DFT | - | -384.52098377; eV | |||
 | 21-Oct-2021 | Glu_bidentate-2 | Mates Torres, Eric | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 23:55:50) complex | Geometry optimization | DFT | - | -384.59042375; 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 | |||
 | 17-Apr-2020 | /H_coverage/Bare_ZnSe/Neutral Site_4 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -51.37385956; eV | |||
 | 17-Apr-2020 | /H_coverage/Bare_ZnSe/Added_electron Site_0 | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -53.58459485; eV | |||
 | 17-Apr-2020 | /Molecules MEMI | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 03 2018 15:26:03) complex | Geometry optimization | DFT | - | -109.44355321; eV | |||
 | 21-Oct-2021 | 24r | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.14341594; eV |
Results 81-90 of 160 (Search time: 0.002 seconds).