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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_124/Rh_N_din6_as_c3_124 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.66119542; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_36/Os_N_din6_as_c2_36 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.38321652; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_36/Cd_N_din6_as_c2_36 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.23800980; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_36/Pd_N_din6_as_c2_36 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.38070648; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_36/Pt_N_din6_as_c2_36 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.24686314; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_36/Pd_N_din6_as_c2_36 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.73811233; eV | |||
 | 15-Nov-2023 | SP_H1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1140.1026918; Eh | |||
| 14-Feb-2023 | /P_din6_as_c1_2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -599.74512973; eV | |||
| 14-Feb-2023 | /P_din4_x2_c4_f rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.56607485; eV | |||
| 14-Feb-2023 | /P_din4_x2_c4_b sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -607.95849132; eV |
Results 43211-43220 of 103542 (Search time: 0.024 seconds).
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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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