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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jul-2020 | Mo5O17_1H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -6.94623929; Eh | |||
 | 24-Jul-2020 | Mo2O7_0H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -2.89876335; Eh | |||
 | 5-May-2020 | XPS-6L-ox-Cu-2p-422 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2188.21389013; eV | |||
 | 18-Feb-2021 | /IsoQuinoline TS_Py_Addition | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.497158880; Eh | |||
 | 18-Feb-2021 | /IsoQuinoline Peroxyformate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -422.137491750; Eh | |||
 | 25-Jun-2024 | /Intermediates/Zn/10m10 H2N_3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m5-m-ZnZrOx-vac-s-15 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -432.24095101; eV | |||
 | 24-Jul-2020 | Mo5O17_2H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -6.91708511; Eh | |||
 | 24-Jul-2020 | Mo6O20_0H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -8.12324317; Eh | |||
 | 24-Jul-2020 | Mo2O7_1H_BP | Petrus, Enric | ADF; 2019 | Geometry optimization | BP86 | TZP | -2.87008983; Eh |
Results 18091-18100 of 103529 (Search time: 0.013 seconds).
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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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