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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-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-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 | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2977-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.88822388; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2978-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.45055605; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2979-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.49886755; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2980-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.78530199; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-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 | - | -1424.94927730; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2982-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.90180103; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2983-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.65812962; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2984-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.64226487; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2985-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1425.01910150; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2986-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1425.24580523; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2987-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.99759581; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2988-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.62854704; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2989-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.61329388; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-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 | - | -1424.75084840; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2991-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.75770189; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2992-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.57059483; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2993-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.30763633; eV |