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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_11 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.76715450; Eh | |||
 | 13-Sep-2024 | /Ni_111_C/TSs TS_CH3OH__CH3+OH_ | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -289.13356959; eV | |||
 | 13-Sep-2024 | /Ni_111_C/TSs TS_CHOH__CH+OH_ | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -282.25171309; eV | |||
 | 28-Aug-2024 | AFtsc120cn_2c_dissockcn4_scan1561_1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.77024985; Eh | |||
 | 29-Jul-2024 | SP_TSF3diso | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1090.2591913; Eh | |||
 | 29-Jul-2024 | SP_TSF3d | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1090.2575176; Eh | |||
 | 13-Sep-2024 | /Ni_111_C/TSs TS_CO2+H__COOH_ | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -285.75350848; eV | |||
 | 13-Sep-2024 | /Ni_111_C/TSs TS_COOH__CO+OH_ | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -286.41285927; eV | |||
 | 13-Sep-2024 | /Ni_111_C/TSs TS_CH+H__CH2_ | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -275.93112965; eV | |||
 | 28-Aug-2024 | AFts_outerscan3671_5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.76601228; 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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