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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jun-2023 | SP_E-B1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -2016.2983533; Eh | |||
 | 30-Sep-2021 | /DCM/TS_DCM ch3nhcho-nch33-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -383.745300185; Eh | |||
 | 25-Jun-2024 | /Intermediates/Zn/10m10 H | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2903-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.00084696; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2904-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.17201005; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2970-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.40313700; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2945-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.93866206; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2954-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.66590961; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2937-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.39469810; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2943-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.49161568; eV |
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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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