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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
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 | ||||
27-Aug-2021 | /RWGS 18 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -235.44832928; eV | ||||
21-Oct-2021 | 23r | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.21125915; eV | ||||
21-Oct-2021 | Glu_tridentate-water | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -400.05699762; eV | ||||
27-Aug-2021 | /RWGS TS10 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -248.64654909; eV | ||||
27-Aug-2021 | /RWGS TS11 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -248.06288302; eV | ||||
27-Aug-2021 | /RWGS 16 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -249.10650938; eV | ||||
27-Aug-2021 | /RWGS 15 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -249.40412067; eV | ||||
27-Aug-2021 | /RWGS 17 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Geometry optimization | DFT | - | -248.93699492; eV |
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