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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_c4_b/Cd_S_din4_x2_c4_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.80717202; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_b/Ni_S_din4_x2_c4_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.75622155; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_b/Ir_S_din4_x2_c4_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.69953304; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/110 C4H10S | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -570.43653191; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/110 C3H8S | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -245.32347732; eV | |||
 | 6-Sep-2024 | /BP86/V V05O14-1H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
| 16-Feb-2023 | /M_S_din4_x2_c3_d_v2/Pt_S_din4_x2_c3_d_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.43311888; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_a_v2/Ni_S_din4_x2_c4_a_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.40925314; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_a/Cu_S_din4_x2_c4_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.16511028; eV | |||
| 16-Feb-2023 | /M_S_din4_x2_c4_a/Ni_S_din4_x2_c4_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.82052169; 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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