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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Apr-2021 | _Fe3_bare_TS3 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1961.23212567; eV | |||
 | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/III_Me_Cpstar III_Me_Cpstar | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1243.08628152; Eh | |||
 | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/TSS20_S21 TSS20-S21 | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -1959.50583823; Eh | |||
 | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/III_H_Cp III_H_Cp | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -967.894375328; Eh | |||
 | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/TS_Me_Cpstar_II_III TS_CH3_Cpstar_II_III_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1243.3352663; Eh | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m8-m-ZnZrOx-vac-s-9 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -431.34459183; eV | |||
 | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/TSS20_S21 TSS20-S21_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1959.815759; Eh | |||
 | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/III_Me_Cpstar III_Me_Cpstar_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1243.3607307; Eh | |||
 | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/III_H_Cp III_H_Cp_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -968.1193502; Eh | |||
 | 23-Feb-2021 | Fe3_2CO-C2H4 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1987.26910992; eV |
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- 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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