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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Sep-2024 | IIIf | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | SDD 6-31G(D,P) GENECP | -1587.86327779; Eh | |||
| 11-Sep-2024 | IVf | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | SDD 6-31G(D,P) GENECP | -1587.87149724; Eh | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P3/Os_tr_C5P3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.03590981; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P3/Ag_tr_C5P3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.85057548; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4X0/Ir_tr_C4X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.80504142; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4X0/Os_tr_C4X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.64910335; eV | |||
| 11-Sep-2024 | TS(IVe-VIe) | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | SDD 6-31G(D,P) GENECP | -1473.32499010; Eh | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P2/Cd_tr_C4P1_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -639.79333918; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P2_s2/Pt_sq_C5P2_s2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.65510219; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P0/Pt_tr_C4P0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.61069120; eV |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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