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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 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 | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G4_3 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -588.19996397; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G5_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -602.68057482; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G5_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -602.70895133; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G5_3 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -602.92073026; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G6_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -595.66643908; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G6_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -596.03883428; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G6_3 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -595.97342433; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G7_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -595.95736137; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G7_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -596.16645320; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G8_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -602.22120524; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 G8_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -602.19702418; eV |