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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Oct-2017 | /Solvation/h2o G1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | N/A | - | - | -154.39093738; eV | ||||
17-Oct-2017 | /Solvation/h2o G6 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | N/A | - | - | -162.53974271; eV | ||||
17-Oct-2017 | /Solvation/h2o G8 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | N/A | - | - | -169.25300607; eV | ||||
17-Oct-2017 | /Solvation/h2o G5 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | N/A | - | - | -169.50396606; eV | ||||
17-Oct-2017 | /Solvation/h2o G9 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | N/A | - | - | -162.83798140; eV | ||||
17-Oct-2017 | /Solvation/h2o phenol | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | N/A | - | - | -83.21644958; eV | ||||
17-Oct-2017 | /Solvation/h2o B | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | N/A | - | - | -267.66080144; eV | ||||
17-Oct-2017 | /Solvation/h2o 2_methoyxphenol | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | N/A | - | - | -106.12049978; eV | ||||
17-Oct-2017 | /Solvation/h2o G3 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | N/A | - | - | -161.52120731; eV | ||||
17-Oct-2017 | /Solvation/h2o G2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | N/A | - | - | -154.29293857; eV |
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