Browsing by Author Dattila, Federico
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-May-2020 | XPS-4R-ox-O-1s-498 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2053.65939135; eV | ||||
5-May-2020 | XPS-4R-ox-O-1s-499 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2053.10160816; eV | ||||
5-May-2020 | XPS-4R-ox-ref | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1916.51060163; eV | ||||
5-May-2020 | XPS-4R-red-Cu-2p-244 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2092.73168870; eV | ||||
5-May-2020 | XPS-4R-red-Cu-2p-246 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2092.64489768; eV | ||||
5-May-2020 | XPS-4R-red-Cu-2p-253 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2092.68487960; eV | ||||
5-May-2020 | XPS-4R-red-Cu-2p-256 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2092.96821041; eV | ||||
5-May-2020 | XPS-4R-red-Cu-2p-257 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2092.90473868; eV | ||||
5-May-2020 | XPS-4R-red-Cu-2p-258 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2092.95372694; eV | ||||
5-May-2020 | XPS-4R-red-Cu-2p-259 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2093.12311875; eV | ||||
5-May-2020 | XPS-4R-red-Cu-2p-261 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2092.97842934; eV | ||||
5-May-2020 | XPS-4R-red-Cu-2p-265 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2093.06680410; eV | ||||
5-May-2020 | XPS-4R-red-Cu-2p-269 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2092.97763403; eV | ||||
5-May-2020 | XPS-4R-red-Cu-2p-270 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2092.89595494; eV | ||||
5-May-2020 | XPS-4R-red-Cu-2p-276 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2092.95902028; eV | ||||
5-May-2020 | XPS-4R-red-Cu-2p-279 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2092.97953014; eV | ||||
5-May-2020 | XPS-4R-red-Cu-2p-281 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2092.39380637; eV | ||||
5-May-2020 | XPS-4R-red-Cu-2p-282 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2092.48318137; eV | ||||
5-May-2020 | XPS-4R-red-Cu-2p-283 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2092.36772471; eV | ||||
5-May-2020 | XPS-4R-red-Cu-2p-Cuâ‚‚O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2092.49793132; eV |