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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Feb-2021 | /Toluene Carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.533684025; Eh | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2998-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.16638959; eV | |||
 | 18-Feb-2021 | /Water Py | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -248.259683008; Eh | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2928-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.29692572; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2926-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.63898099; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2922-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.55416374; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2912-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.98485947; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2924-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.46572447; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2920-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.67864520; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-3000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1401.87476101; eV |
Results 26921-26930 of 93762 (Search time: 0.017 seconds).
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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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