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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Apr-2026 | RuCl-B-2xketo-monodentate-failed | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1984.44224089; eV | |||
 | 21-Apr-2026 | RuCl-B-4xketo-bidentate-failed | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1961.31712671; eV | |||
 | 21-Apr-2026 | RuCl-B-2xepo-monodentate-failed | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2029.38227630; eV | |||
 | 21-Apr-2026 | RuCl-B-2xepo-bidentate-failed | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2029.38365659; eV | |||
 | 21-Apr-2026 | RuCl-E-keto-monodentate-failed | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2364.11231989; eV | |||
 | 21-Apr-2026 | RuCl-B-4xketo-tetradentate | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1961.31712671; eV | |||
 | 21-Apr-2026 | RuCl-B-2xketo-bidentate | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1984.44303667; eV | |||
 | 21-Apr-2026 | RuCl3-E-keto-2bonds | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2370.60686501; eV | |||
 | 21-Apr-2026 | RuCl-E-keto-bidentate | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2364.11531501; eV | |||
 | 4-Feb-2026 | TI_AZIDOMETHYL_C_SAEC4P | Aragay, Gemma; Ballester, Pablo | - | Geometry optimization | DFT | def2-SV(P) | -6402.597244273; Eh |
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