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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)-CO-v Vacancy_with_6CO | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -353.18731141; eV | ||||
27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(211)-CO-v Vacancy_with_1CO | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -270.65734059; eV | ||||
27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(211)-CO-v Vacancy_with_7CO | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -369.07320097; eV | ||||
27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(211)-CO-v Vacancy_with_2CO | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -287.24816763; eV | ||||
27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(211)-CO-v Vacancy_with_4CO | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -320.06036558; eV | ||||
27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(211)-CO-v Vacancy_with_5CO | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -337.03139121; eV | ||||
27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(211) Ni(211)-co_10_12ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -417.73297724; eV | ||||
27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(211) Ni(211)-co_6_12ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -358.88575235; eV | ||||
27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(211)-v Ni(211)-v | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -254.04983214; eV | ||||
27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(211) Ni(211)-co_11_12ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -430.83694003; eV |
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