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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_d_v2/Rh_S_din4_x2_c4_d_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.57170985; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_d_v2/Ag_S_din4_x2_c4_d_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.97003750; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_e/Pd_S_din4_x2_c4_e rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.63181185; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_e/Cu_S_din4_x2_c4_e rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.26755702; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_d/Os_S_din4_x2_c4_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.83065896; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_e/Ir_S_din4_x2_c4_e rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.31110185; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_e/Ag_S_din4_x2_c4_e rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -568.24027378; eV | |||
 | 4-Sep-2023 | b97dSP_Q7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1139.8099308; Eh | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_c_v2/Cd_S_din4_x2_c4_c_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.36109460; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_c_v2/Pt_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 | - | -617.79878665; eV |
Results 39361-39370 of 103928 (Search time: 0.018 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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