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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Dec-2016 | /intermediateds 28_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -656.39517799; eV | ||||
1-Dec-2016 | /intermediateds 02_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -657.11876415; eV | ||||
1-Dec-2016 | /intermediateds 32_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -660.26587747; eV | ||||
1-Dec-2016 | /intermediateds 29_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -653.47254279; eV | ||||
1-Dec-2016 | /intermediateds 16_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -660.05516879; eV | ||||
1-Dec-2016 | /ts 26_33_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -652.94375744; eV | ||||
1-Dec-2016 | /intermediateds oh_slab | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -575.08060529; eV | ||||
1-Dec-2016 | /intermediateds 17_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -661.72453087; eV | ||||
1-Dec-2016 | /ts 01_11_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -662.78149532; eV | ||||
1-Dec-2016 | /oxidation/Ru(0001) 0O | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Single point | - | - | -140.78535676; eV |
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- 77 DFT
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- 77 vasp