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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_18 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.76058617; Eh | |||
 | 28-Aug-2024 | AFtsc120cn_2c_dissockcn4_scan6190_19 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.75929309; Eh | |||
 | 28-Aug-2024 | AFtsc120cn_2c_dissockcn4_scan1561_3 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.76913189; Eh | |||
 | 28-Aug-2024 | AFtsc120cn_2c_dissockcn4_scan1561_6 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.76426361; Eh | |||
 | 28-Aug-2024 | AFtsc120cn_2c_dissockcn4_scan1561_2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.76991832; Eh | |||
 | 28-Aug-2024 | AFtsc120cn_2c_dissockcn4_scan1561_5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.76626562; Eh | |||
 | 28-Aug-2024 | AFtsc120cn_2c_dissockcn4_scan1561_4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.76790666; Eh | |||
 | 13-Sep-2024 | /Ni_111_C/TSs TS_CHO+H__CH2O_ | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -282.57191764; eV | |||
 | 13-Sep-2024 | /Ni_111_C/TSs TS_COH+H__CHOH_ | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -282.87839931; eV | |||
 | 29-Jul-2024 | SP_TSF3b-chair | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1090.2653693; 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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