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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 22_24_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -669.88912381; eV | ||||
1-Dec-2016 | /Pd_Pt_test 01_26_pt_freq | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -637.07167132; eV | ||||
1-Dec-2016 | /Pd_Pt_test 01_26_c_pd | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -642.79511673; eV | ||||
1-Dec-2016 | /ts_frequency 14_26_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -655.63027385; eV | ||||
1-Dec-2016 | /ts_frequency 14_28_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -660.13585682; eV | ||||
1-Dec-2016 | /ts_frequency 15_26_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -656.27103176; eV | ||||
1-Dec-2016 | /ts_frequency 17_13_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 21_25_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -670.58092797; eV | ||||
1-Dec-2016 | /ts_frequency 17_33_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -664.17524080; eV | ||||
1-Dec-2016 | /ts_frequency 14_24_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -659.48786223; eV |
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- 70 DFT
- 70 gamma-valerolactone
- 70 HHDMA
- 70 levulinic acid
- 70 Ruthenium
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- 70 vasp