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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2974-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.43090662; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2942-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.33872321; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2967-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.85808461; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2963-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1425.01851209; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2941-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.64787754; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2975-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.93710304; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2960-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.77665256; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2969-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.22534115; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2976-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1425.24314983; eV | |||
 | 30-Sep-2021 | /DCM/TS_DCM ch3ooh-c6h5-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -422.637413185; Eh |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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