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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 14_24_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -659.42397751; eV | ||||
1-Dec-2016 | /ts_frequency 14_26_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -655.83383552; eV | ||||
1-Dec-2016 | /ts_frequency 14_25_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -659.06869094; eV | ||||
1-Dec-2016 | /ts_frequency 31_32_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -674.58406472; eV | ||||
1-Dec-2016 | /ts_frequency 16_01_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -663.91436951; eV | ||||
1-Dec-2016 | /ts_frequency 26_33_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -656.05329872; eV | ||||
1-Dec-2016 | /ts_frequency 01_11_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -666.25853096; eV | ||||
1-Dec-2016 | /ts_frequency 26_33_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -656.55746109; eV | ||||
1-Dec-2016 | /ts_frequency 22_24_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -670.91577204; eV | ||||
1-Dec-2016 | /ts_frequency 26_29_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -656.78335309; eV |
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- 100 DFT
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- 70 HHDMA
- 70 Interfacial acidity
- 70 levulinic acid
- 70 Ruthenium
- 30 Ammonia-Borane
- 30 Hydrolytic Dehydrogenation
- 30 Ni2P
- 30 NiCoP
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- 105 vasp