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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 | |||
 | 11-Apr-2017 | /Ni3P2/freq OH | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -537.23146038; eV | |||
 | 11-Apr-2017 | /NiCo2P2/opt 2x2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -587.33697528; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt ts_7b6b | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Single point | - | - | -572.22073839; eV | |||
 | 11-Apr-2017 | /Ni3P2/opt H2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -534.00808979; 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 |
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