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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_c2_g_v2/Ag_S_din4_x2_c2_g_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -602.22123964; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_g_v2/Co_S_din4_x2_c2_g_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.92504226; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_g/Cd_S_din4_x2_c2_g rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -598.47571029; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_g/Ni_S_din4_x2_c2_g rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.00728816; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_f/Au_S_din4_x2_c2_f rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -600.06899499; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_g/Ru_S_din4_x2_c2_g rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.90804789; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c2_f/Ir_S_din4_x2_c2_f rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.79055786; eV | |||
| 26-Aug-2024 | geom38_aa_A_LLT_631Gd | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G(D) | -6869.7973379; Eh | |||
| 26-Aug-2024 | geom201_nox2_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1182.0096865; Eh | |||
| 26-Aug-2024 | geom12_nox2_w10_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1411.3385723; Eh |
Results 39451-39460 of 103928 (Search time: 0.021 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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