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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Sep-2024 | /Ni_111_C Ni-CHOH | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -282.84952998; eV | |||
 | 13-Sep-2024 | /Ni_111_C Ni-CHO | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -279.38764882; eV | |||
 | 13-Sep-2024 | /Ni_111_C Ni-CO | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -276.76979838; eV | |||
 | 28-Aug-2024 | AFtsc120cn_2c_dissockcn4_scan1561_8 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.75941870; Eh | |||
 | 28-Aug-2024 | AFtsc120cn_2c_dissockcn4_scan1561_9 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.75676816; Eh | |||
 | 29-Jul-2024 | TS2_SM15_OtherSide | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1515.09840485; Eh | |||
 | 28-Aug-2024 | AFtsc120cn_2c_dissockcn4_scan1561_11 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.75071723; Eh | |||
 | 28-Aug-2024 | AFtsc120cn_2c_dissockcn4_scan1561_12 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.74745051; Eh | |||
 | 28-Aug-2024 | AFtsc120cn_2c_dissockcn4_scan1561_10 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5056.75384126; Eh | |||
 | 28-Aug-2024 | AFkcn_4_nostrain | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -484.266373202; Eh |
Results 1561-1570 of 100136 (Search time: 0.005 seconds).
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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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