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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 33_33_i | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -653.19168146; eV | ||||
1-Dec-2016 | /ts 01_13_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -663.41688377; eV | ||||
1-Dec-2016 | /ts 02_17_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -660.62048776; eV | ||||
1-Dec-2016 | /ts 02_26_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -655.55784818; eV | ||||
1-Dec-2016 | /ts 02_16_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -659.86011469; eV | ||||
1-Dec-2016 | /ts 11_12_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -663.85270934; eV | ||||
1-Dec-2016 | /ts 02_01_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -659.84294189; eV | ||||
1-Dec-2016 | /ts 11_11_i | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -662.99567151; eV | ||||
1-Dec-2016 | /ts 13_22_r | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -667.15591409; eV | ||||
1-Dec-2016 | /ts 13_17_c | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Single point | - | - | -663.00431876; eV |
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