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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Jul-2023 | c2h2-keto2-6-MB | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1997.45338707; eV | |||
 | 10-Nov-2022 | /M_N_din6_as_c3_235/Zn_N_din6_as_c3_235 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.39205910; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_236/Cu_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 | - | -621.42191237; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_236/Cd_N_din6_as_c3_236 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.41181751; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_235/Ir_N_din6_as_c3_235 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.94576303; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_236/Pd_N_din6_as_c3_236 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.42656912; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_236/Os_N_din6_as_c3_236 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.40291757; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_236/Pd_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 | - | -622.03561069; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_236/Os_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 | - | -628.23866156; eV | |||
| 7-Mar-2024 | I1-S | Díaz Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | DEF2TZVP | -2617.0549869; Eh |
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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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