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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jun-2023 | SP_E-D1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1364.8731952; Eh | |||
 | 27-Jun-2023 | tsZ-H2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1179.19031521; Eh | |||
 | 2-Mar-2021 | /Molybdenum/Mo9O38_16H Mo9O38_16H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 2-Mar-2021 | /Molybdenum/Mo9O38_17H Mo9O38_17H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 2-Mar-2021 | /Molybdenum/Mo8O26_2H Mo8O26_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 2-Mar-2021 | /Molybdenum/Mo8O26_1H Mo8O26_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 2-Mar-2021 | /Tungsten/W5O19_2H W5O19_2H | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 29-Nov-2021 | /Profiles/Au-In2O3 Au-In₂O₃-i04 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1089.01150104; eV | |||
 | 29-Jul-2021 | Nb24O72_10H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -33.96254274; Eh | |||
 | 29-Jul-2021 | Nb8O25_4H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -11.82548484; Eh |
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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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