Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jul-2020 | rol3_freq_TS_addCH2Br2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -652.91197194; 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_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-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_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_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_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_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_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 | |||
 | 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 |
Results 21-30 of 45 (Search time: 0.002 seconds).