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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/4x4/phenol 4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -422.27659655; eV | ||||
17-Oct-2017 | /Adsorption/niru/4x4/phenol 5 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -422.18561936; eV | ||||
17-Oct-2017 | /Adsorption/niru/4x4/phenol 6 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -422.28893595; eV | ||||
17-Oct-2017 | /Adsorption/niru/4x4/phenol 7 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -422.08989576; eV | ||||
17-Oct-2017 | /Adsorption/niru/4x4/phenol_dissociated 1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -421.99995404; eV | ||||
17-Oct-2017 | /Adsorption/niru/4x4/phenol_dissociated 2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -422.79104756; eV | ||||
17-Oct-2017 | /Adsorption/niru/4x4/phenol_dissociated 3 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -422.32404573; eV | ||||
17-Oct-2017 | /Adsorption/niru/4x4/phenol_dissociated 4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -422.64668738; eV | ||||
17-Oct-2017 | /Adsorption/niru/4x4/phenol_dissociated 5 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -422.60416867; eV | ||||
17-Oct-2017 | /Adsorption/niru/4x4/phenol_dissociated 6 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -422.20052363; eV | ||||
17-Oct-2017 | /Adsorption/niru/4x4/phenol_dissociated 7 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -422.45531813; eV | ||||
17-Oct-2017 | /Adsorption/niru/4x4/slab slab | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -337.61769690; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 A_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -701.20962207; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 A_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -701.30375201; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 A_3 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -701.18892724; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 A_4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -701.35980286; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 B_1 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -701.14078814; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 B_2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -701.17371422; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 B_3 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -701.22112554; eV | ||||
17-Oct-2017 | /Adsorption/niru/7x4 B_4 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -701.38702429; eV |