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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Feb-2023 | /M_P_din4_x2_c4_c_v2/Ni_P_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 | - | -619.42167446; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_c_v2/Os_P_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 | - | -623.13640334; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_c_v2/Zn_P_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 | - | -614.52005707; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_c_v2/Ru_P_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 | - | -622.11570366; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_c_v2/Pt_P_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 | - | -620.16582411; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_c_v2/Pd_P_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 | - | -618.70347777; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_c_v2/Rh_P_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 | - | -620.88984011; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_d/Cu_P_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 | - | -615.44136334; eV | |||
| 26-Aug-2024 | geom128_nox_w5_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -705.639203; Eh | |||
| 17-Feb-2023 | /M_P_din4_x2_c4_c_v2/Ag_P_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 | - | -615.08460748; eV |
Results 46001-46010 of 104079 (Search time: 0.03 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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