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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -387.56800386; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-CO-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -399.24002029; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-CO-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -403.43930593; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-COCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -398.88399818; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -402.21331005; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -374.34858202; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -21.88443468; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -375.92632517; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -343.87800474; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -359.80162325; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-CO-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -372.65458374; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-CO-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -376.91880843; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-COCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -372.85624108; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-COCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -377.85540324; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -376.07408903; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -347.81875224; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -377.72324296; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -344.28736614; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -361.05417543; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-CO-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -373.95414977; eV |