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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Jul-2023 | pristine-3xN6-Pt-4xN6-6.77_11 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1967.13063431; eV | |||
 | 1-Jul-2023 | pristine-3xN6-Pt-4xN6-6.77_12 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1966.97881792; eV | |||
 | 15-Nov-2023 | SP_F1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1100.7707785; Eh | |||
 | 15-Nov-2023 | SP_E4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1061.4373967; Eh | |||
 | 15-Nov-2023 | SP_F2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1100.7514228; Eh | |||
 | 10-Nov-2022 | /M_N_din6_s_c5/Ni_N_din6_s_c5 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -602.31427531; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZrO₂-slab/m-ZrO₂ m-ZrOx-vac-s-10 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -443.42482375; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZrO₂-slab/t-ZrO₂ t-ZrOx-vac-s-5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -442.26989637; eV | |||
| 7-Nov-2022 | /C21H12S3 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -240.51970293; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_24/Os_S_din6_as_c2_24 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.88976687; 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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