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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Dec-2016 | /ts_frequency 13_17_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -666.82968597; eV | ||||
1-Dec-2016 | /ts_frequency 13_13_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -666.51918367; eV | ||||
1-Dec-2016 | /ts_frequency 13_22_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -670.46951397; eV | ||||
1-Dec-2016 | /ts_frequency 24_33_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -660.13312857; eV | ||||
1-Dec-2016 | /ts_frequency 14_14_i | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -656.04642602; eV | ||||
1-Dec-2016 | /ts_frequency 13_23_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -670.82691710; eV | ||||
1-Dec-2016 | /ts_frequency 12_21_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -670.28716092; eV | ||||
1-Dec-2016 | /ts_frequency 12_15_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -667.59559290; eV | ||||
1-Dec-2016 | /ts_frequency 13_13_i | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -667.52550018; eV | ||||
1-Dec-2016 | /ts_frequency 12_23_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -670.72536941; eV |
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- 210 DFT
- 210 gamma-valerolactone
- 210 Interfacial acidity
- 210 levulinic acid
- 210 Ruthenium