Browsing by Author Ruiz, Andrea
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Jul-2020 | AC_TS_CH3Br | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -701.48330926; eV | ||||
31-Jul-2020 | AC_TS_HBr | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -707.88193149; eV | ||||
10-Mar-2023 | Br-3xN5 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -635.48073713; eV | ||||
10-Mar-2023 | Br-ECN | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1907.09784036; eV | ||||
10-Mar-2023 | Br-PTI | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1700.47117785; eV | ||||
21-Nov-2022 | C2H2-Cu-CuCl-epo2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2044.49336426; eV | ||||
10-Jul-2023 | c2h2-edge-co-5-MB | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2377.67727594; eV | ||||
10-Jul-2023 | c2h2-edge-co-6-MB | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2377.67433012; eV | ||||
10-Jul-2023 | c2h2-edge-cooh-5-MB | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2398.14272637; eV | ||||
10-Jul-2023 | c2h2-edge-cooh-6-MB | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2397.82693441; eV | ||||
10-Jul-2023 | c2h2-epo2-5-MB | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2039.24193647; eV | ||||
10-Jul-2023 | c2h2-epo2-6-MB | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2038.34041477; eV | ||||
10-Jul-2023 | c2h2-keto2-5-MB | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1997.23155034; eV | ||||
10-Jul-2023 | c2h2-keto2-6-MB | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1997.45338707; eV | ||||
10-Jul-2023 | c2h2-keto4-5-MB | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1971.38966285; eV | ||||
10-Jul-2023 | c2h2-keto4-6-MB | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1971.39647962; eV | ||||
10-Jul-2023 | c2h2-Pt-edge-co-on-Pt | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2382.31630712; eV | ||||
10-Jul-2023 | c2h2-Pt-epo2-on-Pt | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2043.92338697; eV | ||||
10-Jul-2023 | c2h2-Pt-keto2-on-Pt | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2002.72371399; eV | ||||
10-Jul-2023 | c2h2-Pt-keto4-on-Pt | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1978.39048494; eV |