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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(211) Ni(211)-co_3_12ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -309.97881964; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(211) Ni(211)-co_5_12ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -342.84570717; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(211) Ni(211)-co_1_12ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -276.87221381; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(111) Ni(111)-co-16_16ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -573.40590988; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(111) Ni(111)-co-14_16ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -568.86058735; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(211) Ni(211)-co_2_12ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -293.52948082; eV | |||
 | 27-Apr-2020 | /NiNx-saturated/NiN3C NiN3C-cooh | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -675.05307085; eV | |||
 | 27-Apr-2020 | /NiNx-saturated/NiN3C NiN3C-co2 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -671.62515160; eV | |||
 | 27-Apr-2020 | /NiNx-saturated/NiN3C NiN3C-clean_ | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -648.99344482; eV | |||
 | 27-Apr-2020 | /NiNx-saturated/NiN3C NiN3C-co | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -664.10045928; eV |
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