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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Sep-2023 | b3lypSP_TSI4-5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1061.4359882; Eh | |||
 | 4-Sep-2023 | b3lypSP_TSI1-5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1061.4147228; Eh | |||
 | 16-Feb-2023 | /M_S_din4_x2_c5_b_v2/Ru_S_din4_x2_c5_b_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.94103788; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c5_b_v2/Ru_S_din4_x2_c5_b_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.40810673; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c5_b_v2/Ir_S_din4_x2_c5_b_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.49952197; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c5_b_v2/Zn_S_din4_x2_c5_b_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.72686982; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c5_b_v2/Zn_S_din4_x2_c5_b_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.55533133; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c0/Ag_S_din6_as_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -591.76259633; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c0/Ag_S_din6_as_c0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -591.68094968; eV | |||
 | 4-Sep-2023 | b3pw91SP_TSH1-2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3PW91 | 6-311+G(D,P) SDD GENECP | -1139.8147192; 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
- 3954 Copper
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