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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 16_01_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -659.95285190; eV | |||
![]() | 1-Dec-2016 | /ts_frequency 26_14_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -655.83383552; eV | |||
![]() | 1-Dec-2016 | /ts 11_14_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -662.95618459; eV | |||
![]() | 1-Dec-2016 | /ts_frequency 12_11_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -667.64083698; eV | |||
![]() | 1-Dec-2016 | /ts 12_12_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -663.58246273; eV | |||
![]() | 1-Dec-2016 | /ts_frequency 22_31_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -674.25970921; 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 | /gas oxalic | Li, Qiang | vasp; 5.3.2; 13Sep12 (build Oct 26 2012 12:42:58) complex | Geometry optimization | - | - | -52.64325581; 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 02_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -657.11876415; eV |
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- 210 DFT
- 210 HHDMA
- 210 Interfacial acidity
- 210 levulinic acid
- 210 Ruthenium