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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 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 h_slab | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -567.99179902; 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 13_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -664.37220486; eV | ||||
1-Dec-2016 | /intermediateds o_slab | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -572.72398484; eV | ||||
1-Dec-2016 | /intermediateds 23_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -668.41710326; eV | ||||
1-Dec-2016 | /intermediateds 21_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -667.60867404; 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 22_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -667.68709203; eV |
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Subject
- 278 DFT
- 210 gamma-valerolactone
- 210 HHDMA
- 210 Interfacial acidity
- 210 levulinic acid
- 210 Ruthenium
- 68 Ammonia-Borane
- 68 Hydrolytic Dehydrogenation
- 68 Ni2P
- 68 NiCoP
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Calculation type
- 593 Geometry optimization
- 304 Single point
- 105 Frequencies
- 29 N/A
- 7 Improved Dimer Method
Method
- 403 DFT