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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-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-2902-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.18489504; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2936-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.66948192; 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-2953-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.25422286; 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-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 | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2961-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.95639910; 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-ref-au-H2O-CO2-t-2905-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.61350552; eV |
Results 31-40 of 243 (Search time: 0.001 seconds).