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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Oct-2017 | /Adsorption/niru/7x4 C_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -700.69509357; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 C_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -700.87959443; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 D_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -700.85573805; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 D_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -701.02853573; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 E_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -694.70565968; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 E_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -694.85156942; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G10_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -589.42129127; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G10_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -589.38211557; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G10_3 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -589.39359762; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G1_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -588.64228227; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G1_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -588.38175538; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G1_3 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -590.36493821; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G2_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -588.34715651; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G2_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -588.17461926; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G2_3 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -588.17900661; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G3_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -595.51025833; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G3_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -595.23939213; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G3_3 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -595.30991118; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G4_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -588.45162764; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G4_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -588.20060257; eV |