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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Nov-2022 | /M_N_din6_as_c3_253/Os_N_din6_as_c3_253 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.06591908; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_254/Au_N_din6_as_c3_254 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.87419654; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_254/Ir_N_din6_as_c3_254 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.99719714; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_253/Cu_N_din6_as_c3_253 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.34895234; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_254/Cu_N_din6_as_c3_254 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.03987051; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_253/Zn_N_din6_as_c3_253 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.92333195; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_236/Zn_N_din6_as_c3_236 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.13560470; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_253/Rh_N_din6_as_c3_253 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.54864413; eV | |||
 | 10-Jul-2023 | prei6enol | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D) LANL2DZ GENECP | -12722.8147684; Eh | |||
 | 25-Jun-2024 | /Intermediates/Rh/110 C4H10N2_13 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -582.34219204; eV |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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