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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Mar-2021 | /Tungsten/W5O16_0H W5O16_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.86659771; Eh | |||
 | 27-Jun-2023 | SP_tsE-H2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1179.4020782; Eh | |||
 | 2-Mar-2021 | /Molybdenum/Mo36O128_33H Mo36O128_33H | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 2-Mar-2021 | /Molybdenum/Mo9O37_15H Mo9O37_15H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 2-Mar-2021 | /Molybdenum/Mo9O37_16H Mo9O37_16H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-surf-m-ZnZrOx-1vac m4-m-ZnZrOx-vac-ss-1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -429.95449057; eV | |||
 | 2-Mar-2021 | /Molybdenum/Mo7O23_2H Mo7O23_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 2-Mar-2021 | /Molybdenum/Mo7O24_0H Mo7O24_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 1-Oct-2021 | CsF_TM_pCF3styr | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP DEF2SVP GEN | -1105.96576683; Eh | |||
 | 25-Jun-2024 | /Intermediates/Pd/100 C3H7NO | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -306.07065189; 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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