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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 CuPd(100)-p(3x3)-Pd-2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -336.00823127; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -302.20745177; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -319.12837341; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-CO-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -331.87083166; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-CO-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -335.25307428; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-COCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -330.15898554; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-COCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -334.61790278; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -333.45490926; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -306.09759230; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl CuPd-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -9.19030578; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(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 | - | -404.71854097; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(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 | - | -371.05209852; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(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 | - | -388.05921799; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(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 | - | -401.49628355; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-CO-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -404.17789471; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-COCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -400.38105098; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-COCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -403.90198304; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -402.90586415; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -374.93129463; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -404.31038205; eV |