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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Nov-2022 | /M_N_din6_as_c3_164/Fe_N_din6_as_c3_164 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.03552660; eV | |||
 | 10-Jul-2023 | PhEDAN2_ccpVTZ | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GENECP | -647.0073975; Eh | |||
| 10-Nov-2022 | /M_N_din6_as_c3_124/Os_N_din6_as_c3_124 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.34861671; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_125/Au_N_din6_as_c3_125 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.87379907; eV | |||
| 14-Feb-2023 | /P_din6_as_c2_13 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.23806821; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_123/Cd_N_din6_as_c3_123 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.27893850; eV | |||
| 14-Feb-2023 | /P_din6_as_c2_13 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -604.70445322; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_125/Os_N_din6_as_c3_125 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.51338871; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c3_124/Au_N_din6_as_c3_124 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.40477215; eV | |||
| 14-Feb-2023 | /P_din6_as_c2_12 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -603.85144487; eV |
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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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