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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /References/HSE-13_D3 na | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -0.27180344; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_235/Pt_N_din6_as_c3_235 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.21706326; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_236/Au_N_din6_as_c3_236 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.39144658; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_236/Ni_N_din6_as_c3_236 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.74556980; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_235/Ir_N_din6_as_c3_235 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.94576303; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_236/Ni_N_din6_as_c3_236 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.17354385; eV | |||
 | 10-Jul-2023 | H2O | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D) GENECP | -76.3919095516; Eh | |||
| 10-Nov-2022 | /M_N_din6_as_c3_236/Cu_N_din6_as_c3_236 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.88641158; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_235/Os_N_din6_as_c3_235 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.28170061; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_236/Au_N_din6_as_c3_236 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.81697604; eV |
Results 28111-28120 of 104510 (Search time: 0.017 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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