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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-May-2022 | /CuAg Cu(111)-3x3-OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -139.32739024; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -179.66339827; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-CH-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -195.37261809; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -183.06532118; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-CH2-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -199.39615460; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-CH2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -199.57369528; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-CH3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -187.77780349; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-CH3-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -203.93081851; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-CH3CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -203.83428396; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-CHCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -196.38702818; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-CHO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -186.69508173; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -168.15416951; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -183.85885736; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-CO-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -199.62584096; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -198.17981313; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-COH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -186.49840582; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -174.60442351; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-O-CHCH2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -218.47353437; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-O-CHCH2COH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -221.54040194; eV | ||||
28-May-2022 | /CuAg Cu(711)-3x3-Ag-2-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -204.06684542; eV |