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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 Au3Pd(100)-p(3x3)-AuPd-2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -291.66384394; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -259.07706554; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -275.41435567; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-CO-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -287.16007638; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-CO-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -291.16606843; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-COCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -286.77030250; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-COCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -291.19978252; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -289.63282849; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-AuPd-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -262.75260771; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl Au3Pd-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -15.18515321; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -312.89526180; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -281.60332225; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -297.26055833; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-CO-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -308.46331694; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-CO-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -311.59444308; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-COCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -308.72889084; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-COCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -313.06950398; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -310.29702744; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -285.12191046; eV | ||||
28-May-2022 | /AuPd-CuPd-NiAl AuPd(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 | - | -315.88139288; eV |