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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2024 | AFtsc120cn_2c_dissockcn4_scan6190_5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.76978845; Eh | |||
 | 28-Aug-2024 | AFtsc120cn_2c_dissockcn4_scan6190_6 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.76951665; Eh | |||
 | 28-Aug-2024 | AFtsc120cn_2c_dissockcn4_scan6190_4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.76999174; Eh | |||
 | 13-Sep-2024 | /Ni_111_C Ni-COOH | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -286.77086821; eV | |||
 | 13-Sep-2024 | /Ni_111_C Ni-COH | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -279.54884045; eV | |||
 | 13-Sep-2024 | /Ni_111_C Ni-H | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -263.89921214; eV | |||
 | 28-Aug-2024 | AFtsc120cn_2c_dissockcn4_scan6190_13 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.76571245; Eh | |||
 | 28-Aug-2024 | AFtsc120cn_2c_dissockcn4_scan6190_14 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.76486640; Eh | |||
 | 28-Aug-2024 | AFtsc120cn_2c_dissockcn4_scan6190_16 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.76290076; Eh | |||
 | 28-Aug-2024 | AFtsc120cn_2c_dissockcn4_scan6190_15 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.76392839; Eh |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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