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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/Ni(211) NI(211)-co | 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/Ni(211) Ni(211)-h | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -394.20933590; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(100) Ni(100)-co-6_12ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -356.13405322; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(100) Ni(100)-co-3_12ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -306.55820453; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(100) Ni(100)-co-5_12ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -339.53194878; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(100) Ni(100)-co-4_12ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -322.70676175; eV | |||
 | 27-Apr-2020 | /NiNx-saturated/NiN4 NiN4-clean_ | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.97550435; eV | |||
 | 27-Apr-2020 | /NiNx-saturated/NiN4 NiN4-co | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -663.75405828; eV | |||
 | 27-Apr-2020 | /NiNx-saturated/NiN4 NiN4-co2 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -671.31176609; eV | |||
 | 22-Jun-2021 | /FeN4C och3 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -677.97241992; eV |
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