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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Dec-2016 | /GdCe GdCe | González Fabra, Joan | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -28.01803075; Eh | ||||
21-Oct-2016 | /Ge2Fe6W18 BS_1 | Bandeira, Nuno | ADF; 2014 | Single point | DFT | TZP; DZP | - | ||||
21-Oct-2016 | /Ge2Fe6W18 BS_2 | Bandeira, Nuno | ADF; 2014 | Single point | DFT | TZP; DZP | - | ||||
21-Oct-2016 | /Ge2Fe6W18 HS_S=15 | Bandeira, Nuno | ADF; 2014 | Single point | DFT | DZP; TZP | - | ||||
20-Jan-2023 | /Geometries_and_energies/Co bulk | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -14.07290042; eV | ||||
20-Jan-2023 | /Geometries_and_energies/Co/0001 clean | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -236.43853341; eV | ||||
20-Jan-2023 | /Geometries_and_energies/Co/0001 CO2 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -263.19850954; eV | ||||
20-Jan-2023 | /Geometries_and_energies/Co/0001 CO_atop | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -256.79814292; eV | ||||
20-Jan-2023 | /Geometries_and_energies/Co/0001 CO_bridge | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -256.78241294; eV | ||||
20-Jan-2023 | /Geometries_and_energies/Co/0001 CO_fcc | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -256.82535460; eV | ||||
20-Jan-2023 | /Geometries_and_energies/Co/0001 CO_hcp | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -256.81261629; eV | ||||
20-Jan-2023 | /Geometries_and_energies/Co/0001 H2 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -247.12709311; eV | ||||
20-Jan-2023 | /Geometries_and_energies/Co/0001 H2O | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -254.85914457; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O clean_excited | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Single point | DFT | - | -659.22906831; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O clean_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -659.84337788; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O CO2_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -682.00291107; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O CO_excited | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Single point | DFT | - | -675.11643769; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O CO_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -675.97062387; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O H2bothtoO_excited | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Single point | DFT | - | -664.66441876; eV | ||||
6-Feb-2023 | /Geometries_and_energies/CoHAP/0001/0H2O H2bothtoO_ground | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Geometry optimization | DFT | - | -664.93091296; eV |