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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2021 | i222104+i130101-i352109+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -181.92754505; eV | |||
 | 29-Jul-2021 | i222105+i110101-i332111+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -173.99927569; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m7-m-ZnZrOx-vac-s-11 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -431.08799640; eV | |||
 | 11-May-2021 | A_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G(D) GENECP | -1132.93419285; Eh | |||
 | 5-May-2020 | pourbaix-SY-red-sol-on | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1439.83837191; eV | |||
 | 1-Mar-2022 | Pt-4O-2Ce3-28_36 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -857.31396775; eV | |||
 | 6-Aug-2020 | /opt/intermediates/Ru/CH3F hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -341.17192190; eV | |||
 | 29-Jul-2021 | i222104+i121102-i34310f+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -185.32246967; eV | |||
 | 5-May-2020 | 6L-red-CO₂-site-19 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1850.57653874; eV | |||
 | 5-May-2020 | pourbaix-4R-ox-sol-off | Dattila, Federico | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Geometry optimization | DFT | - | -1916.51059973; eV |
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- 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
- 3954 Copper
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