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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-ref-au-H2O-K-CO2-t-5951-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1401.21328720; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-Li-CO2-t-5942-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.97987698; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-Li-CO2-t-5943-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.79264441; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-Li-CO2-t-5943-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1425.65981232; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-Li-CO2-t-5944-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1425.57306410; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-Na-CO2-t-5912-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1422.86596931; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-Na-CO2-t-5913-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1423.11086744; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-Na-CO2-t-5914-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1423.36943154; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2981-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.52405543; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2990-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.26153224; eV |
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