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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Mar-2021 | 2O-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 | - | -429.67381301; eV | ||||
7-Mar-2021 | 2O-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 | - | -394.12225192; eV | ||||
7-Mar-2021 | 2O-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 | - | -443.54040166; eV | ||||
7-Mar-2021 | 2O-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 | - | -443.46059056; eV | ||||
13-Apr-2021 | 2O-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 | - | -410.68699606; eV | ||||
13-Apr-2021 | 2O-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 | - | -421.15739246; eV | ||||
7-Mar-2021 | 2O-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 | - | -397.49836732; eV | ||||
13-Apr-2021 | 2O-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 | - | -446.92650100; eV | ||||
13-Apr-2021 | 2O-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 | - | -447.02443153; eV | ||||
7-Mar-2021 | 2O-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 | - | -414.15608376; eV | ||||
7-Mar-2021 | 2O-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 | - | -424.79025341; eV | ||||
13-Apr-2021 | 2O-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 | - | -451.30958165; eV | ||||
13-Apr-2021 | 2O-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 | - | -450.96838810; eV | ||||
7-Mar-2021 | 2O-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 | - | -407.94282831; eV | ||||
7-Mar-2021 | 2O-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 | - | -447.44705830; eV | ||||
7-Mar-2021 | 2O-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 | - | -447.36700348; eV | ||||
7-Mar-2021 | 2O-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 | - | -430.69462261; eV | ||||
7-Mar-2021 | 2O-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 | - | -381.73106947; eV | ||||
7-Mar-2021 | 2O-doped-Ni(100)-3x3-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -398.41647025; eV | ||||
7-Mar-2021 | 2O-doped-Ni(100)-3x3-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -407.89233552; eV |