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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 21-Oct-2021 | 12r | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.20486145; eV | |||
![]() | 21-Oct-2021 | 21rd | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.11382297; eV | |||
![]() | 21-Oct-2021 | 22r | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.14857771; eV | |||
![]() | 21-Oct-2021 | 22rd | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.17020685; 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 | |||
![]() | 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 | |||
![]() | 21-Oct-2021 | Bulk | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -43.64842110; 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 | /Surfaces 220_facet | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -46.65299292; eV | |||
![]() | 17-Apr-2020 | /H_coverage/MEMI_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 | - | -325.17088235; eV |
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