Browsing by Author Ruiz, Andrea
Showing results 1 to 20 of 1403
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jul-2020 | AC_BrCH-Pt | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -694.02573503; eV | ||||
30-Jul-2020 | AC_BrCH-Pt-HBr | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -700.19342853; eV | ||||
30-Jul-2020 | AC_BrCH2-Pt-Br | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -700.88602602; eV | ||||
30-Jul-2020 | AC_BrCH2-Pt-Br-H-Hsc | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -708.90488803; eV | ||||
30-Jul-2020 | AC_BrCH2-Pt-Br-H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | ||||
30-Jul-2020 | AC_BrCH2-Pt-H | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -701.68090439; eV | ||||
30-Jul-2020 | AC_BrCH2-Pt-HBr-H | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | ||||
30-Jul-2020 | AC_BrCH3-Pt | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -701.42866711; eV | ||||
30-Jul-2020 | AC_CH2-Br-Pt-Br | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -700.16022919; eV | ||||
30-Jul-2020 | AC_CH2Br2-Pt | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -700.02515334; eV | ||||
30-Jul-2020 | AC_freq_TS_addCH2Br2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -699.11414365; eV | ||||
30-Jul-2020 | AC_freq_TS_addH2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -707.86330778; eV | ||||
30-Jul-2020 | AC_freq_TS_BrCH | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -699.94632846; eV | ||||
30-Jul-2020 | AC_freq_TS_CH2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -699.07518751; eV | ||||
30-Jul-2020 | AC_freq_TS_CH3Br_form | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -701.73618477; eV | ||||
30-Jul-2020 | AC_freq_TS_HBr | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -707.88193178; eV | ||||
31-Jul-2020 | AC_TS_addCH2Br2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -699.76090643; eV | ||||
31-Jul-2020 | AC_TS_addH2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -707.86330704; eV | ||||
13-Oct-2020 | AC_TS_BrCH | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -699.94633243; eV | ||||
13-Oct-2020 | AC_TS_CH2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -699.13872699; eV |