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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Aug-2018 | /ni4p3_ni5p4/methyl_but_ol 6 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -924.96713168; eV | |||
 | 23-Aug-2018 | /slabs/islanding/ni3p1 3_81_66 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -633.86434712; eV | |||
 | 23-Aug-2018 | /solvation//solvation solv 1_hexyne | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -89.77716476; eV | |||
 | 23-Aug-2018 | /solvation//solvation solv c2h2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -23.09159894; eV | |||
 | 23-Aug-2018 | /slabs/segregation/ni5p4 layer6_P_159_Ni_118 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1281.08890469; eV | |||
 | 23-Aug-2018 | /slabs/segregation/ni3p2 layer3_Ni_39_P_107 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.63631781; eV | |||
 | 23-Aug-2018 | /slabs/islanding/ni3p1 2_81_33 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -633.86206286; eV | |||
 | 23-Aug-2018 | /slabs/islanding/ni5p4 2_12_88 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -841.93219961; eV | |||
 | 23-Aug-2018 | /slabs/islanding/ni5p4 1_2_136 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -842.32011863; eV | |||
 | 23-Aug-2018 | /slabs/slabs ni3p2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -632.84846105; eV |
Results 211-220 of 314 (Search time: 0.001 seconds).