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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-pristine-4xN6-8.18_18 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1958.22572076; eV | |||
 | 1-Jul-2023 | pristine-4xN6-pristine-4xN6-7.38_18 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1947.67916559; eV | |||
 | 1-Jul-2023 | pristine-4xN6-pristine-4xN6-6.85_17 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1947.66992969; eV | |||
 | 26-Feb-2024 | ch3br-h-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -53.7486570504; Eh | |||
 | 15-Nov-2023 | SP_C1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -869.6417933; Eh | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZrO₂-slab/m-ZrO₂ m-ZrOx-vac-ss-6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -443.28598418; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZrO₂-slab/m-ZrO₂ m-ZrOx-vac-ss-5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -443.07332215; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S0_C5S2/Co_tr_C4S0_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.32436958; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S1/Zn_tr_C4S1_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -641.21398818; eV | |||
 | 14-Nov-2023 | /CO-adsorptions CO-Pt-MnO-conf1 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -3686.57484271; 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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