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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 01_01_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -661.96956231; eV | ||||
1-Dec-2016 | /ts_frequency 22_23_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -671.12850546; eV | ||||
1-Dec-2016 | /ts_frequency 23_24_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -670.91592207; eV | ||||
1-Dec-2016 | /ts_frequency 01_13_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -666.82533817; eV | ||||
1-Dec-2016 | /ts_frequency 25_32_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -662.90202559; eV | ||||
1-Dec-2016 | /ts_frequency 23_31_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -674.05422114; eV | ||||
1-Dec-2016 | /ts_frequency 01_12_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -667.09641778; eV | ||||
1-Dec-2016 | /ts_frequency 01_13_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -667.22295371; eV | ||||
1-Dec-2016 | /ts_frequency 22_22_i | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -670.10325120; eV | ||||
1-Dec-2016 | /ts_frequency 21_31_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -674.00897003; eV |
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- 100 DFT
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- 70 HHDMA
- 70 Interfacial acidity
- 70 levulinic acid
- 70 Ruthenium
- 30 Ammonia-Borane
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- 30 Ni2P
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- 105 vasp