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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Jun-2024 | /Au25_clusters/Au25-charged Au24Cus_00-c_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - | |||
 | 19-Mar-2026 | /AsW As00W03O11-2H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -4.89994959; Eh | |||
| 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_190 disp_190 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.60288215; eV | |||
 | 7-Mar-2024 | SP_TSA15 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD LANL2DZ GENECP | -1344.9253475; Eh | |||
| 17-Feb-2023 | /M_P_din6_as_c2_34/Cu_P_din6_as_c2_34 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.19173625; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_26/Ni_P_din6_as_c2_26 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.51271395; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_34/Ru_P_din6_as_c2_34 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.08945380; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_26/Co_P_din6_as_c2_26 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.47359565; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_34/Pt_P_din6_as_c2_34 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.41244918; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_26/Rh_P_din6_as_c2_26 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.10520131; 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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