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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/KIE_110/TS_D_Cp_II_III_110 TS_D_Cp_II_III_110_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -968.0826384; Eh | |||
 | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/KIE_110/TS_H_Cpstar_II_III TS_H_Cpstar_II_III | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | GENECP | - | |||
 | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/KIE_110/III_D_Cpstar_II_III III_D_Cpstar_II_III | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | GENECP | - | |||
 | 6-Aug-2020 | /freq/intermediates/Cu/CH2Cl2 lesser | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -154.73851392; eV | |||
 | 6-Aug-2020 | /freq/intermediates/Cu/CH2F2 lesser | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -158.20176442; eV | |||
 | 6-Aug-2020 | /freq/intermediates/Cu/CF top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -145.04602562; eV | |||
 | 6-May-2019 | CP-3Pd-i37 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1113.42904307; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl Au3Pd(100)-p(3x3)-Au-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -259.00504656; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl Ni3Al-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -21.88443468; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl NiAl-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -10.54397012; 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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