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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Mar-2021 | /Molybdenum/Mo9O37_17H Mo9O37_17H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 2-Mar-2021 | /Molybdenum/Mo7O24_2H Mo7O24_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 2-Mar-2021 | /Molybdenum/Mo7O24_1H Mo7O24_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 2-Mar-2021 | /Water/H2O H2O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 2-Mar-2021 | /Water/H3O H3O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 29-Nov-2021 | /Profiles/Au-In2O3 Au-In₂O₃-i14 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1113.53268226; eV | |||
 | 26-Aug-2024 | geom3_nox_w12_nodisp_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -1241.1933847; Eh | |||
 | 2-Mar-2021 | /Tungsten/W3O10_0H W3O10_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.34186081; Eh | |||
 | 2-Mar-2021 | /Molybdenum/Mo9O38_18H Mo9O38_18H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 2-Mar-2021 | /Molybdenum/Mo8O35_13H Mo8O35_13H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - |
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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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