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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Feb-2023 | /M_P_din4_x2_c2_b_v2/Ag_P_din4_x2_c2_b_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.39269222; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_d/Co_P_din4_x2_c2_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.80747828; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_c/Au_P_din4_x2_c2_c rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.71834478; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_c/Fe_P_din4_x2_c2_c rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.99582438; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_c/Ni_P_din4_x2_c2_c rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.55914388; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_c/Co_P_din4_x2_c2_c rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.79020837; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_c/Rh_P_din4_x2_c2_c rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.62537360; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CuOCHO-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -392.74627049; eV | |||
| 26-Mar-2024 | TSC2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G* SDD GENECP | -1522.13880471; Eh | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_a_v2/Pt_P_din4_x2_c2_a_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.11256648; 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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