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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2023 | /M_S_din4_x2_c4_c_v2/Au_S_din4_x2_c4_c_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.52597119; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_c_v2/Co_S_din4_x2_c4_c_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.83690624; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_b/Pt_S_din4_x2_c4_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -602.51741394; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_b/Fe_S_din4_x2_c4_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.12195504; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_b/Zn_S_din4_x2_c4_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.86889816; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_c/Co_S_din4_x2_c4_c rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.60757280; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_c/Pd_S_din4_x2_c4_c rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.59281559; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_c/Ir_S_din4_x2_c4_c rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.03341443; eV | |||
 | 4-Sep-2023 | bmk_NBO_H4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBMK | 6-311+G(D,P) SDD GENECP | -1138.8328749; Eh | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_d_v2/Ru_S_din4_x2_c3_d_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.04602853; eV |
Results 36611-36620 of 103542 (Search time: 0.022 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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