Browsing by Author Ballester, Pablo
Showing results 1 to 6 of 6
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Aug-2025 | Axial_ISOMER | Ballester, Pablo | TURBOMOLE; 7 | Geometry optimization | DFT | def2-SVP | -3862.849983754; Eh | |||
 | 8-Aug-2025 | Complex_DABCO | Ballester, Pablo | TURBOMOLE; 7 | Geometry optimization | DFT | def2-SVP | -5151.430752756; Eh | |||
 | 8-Aug-2025 | Equatorial_ISOMER | Ballester, Pablo | TURBOMOLE; 7 | Geometry optimization | DFT | def2-SVP | -3862.836290331; Eh | |||
 | 8-Aug-2025 | Quinoxailine-axial_comple-methylene_down | Ballester, Pablo | TURBOMOLE; 7 | Geometry optimization | DFT | def2-SVP | -4139.977828341; Eh | |||
 | 8-Aug-2025 | Quinoxaline_equatorial_complex-methylene_down | Ballester, Pablo | TURBOMOLE; 7 | Geometry optimization | DFT | def2-SVP | -4139.932357706; Eh | |||
 | 8-Aug-2025 | TS | Ballester, Pablo | TURBOMOLE; 7 | Geometry optimization TS | DFT | def-SV(P) | -4139.275243503; Eh |