Browsing by Author Dattila, Federico
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Jul-2020 | 0-Supporting-Videos | Dattila, Federico | - | - | - | - | - | - | - | - | |
7-Mar-2021 | 1O-doped-Ni(100)-3x3-C | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -384.02364197; eV | ||||
7-Mar-2021 | 1O-doped-Ni(100)-3x3-C(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.05837412; eV | ||||
7-Mar-2021 | 1O-doped-Ni(100)-3x3-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -387.94403377; eV | ||||
7-Mar-2021 | 1O-doped-Ni(100)-3x3-CH-C(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -437.00288631; eV | ||||
7-Mar-2021 | 1O-doped-Ni(100)-3x3-CH-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -437.32853903; eV | ||||
13-Apr-2021 | 1O-doped-Ni(100)-3x3-CH-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -404.62275631; eV | ||||
13-Apr-2021 | 1O-doped-Ni(100)-3x3-CH-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -414.99655096; eV | ||||
7-Mar-2021 | 1O-doped-Ni(100)-3x3-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -391.23248420; eV | ||||
13-Apr-2021 | 1O-doped-Ni(100)-3x3-CH2-C(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -440.25453139; eV | ||||
13-Apr-2021 | 1O-doped-Ni(100)-3x3-CH2-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -440.56554155; eV | ||||
7-Mar-2021 | 1O-doped-Ni(100)-3x3-CH2-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -407.88645548; eV | ||||
7-Mar-2021 | 1O-doped-Ni(100)-3x3-CH2-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -418.28150167; eV | ||||
13-Apr-2021 | 1O-doped-Ni(100)-3x3-CH2CH(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -444.71245814; eV | ||||
13-Apr-2021 | 1O-doped-Ni(100)-3x3-CH2CH2CH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -444.16851828; eV | ||||
7-Mar-2021 | 1O-doped-Ni(100)-3x3-CH2OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -401.34318788; eV | ||||
7-Mar-2021 | 1O-doped-Ni(100)-3x3-CHCH(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -440.78639348; eV | ||||
7-Mar-2021 | 1O-doped-Ni(100)-3x3-CHCH2CH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -440.72329558; eV | ||||
7-Mar-2021 | 1O-doped-Ni(100)-3x3-CHCH2CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.47304100; eV | ||||
7-Mar-2021 | 1O-doped-Ni(100)-3x3-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -374.64803901; eV |