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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 23-Aug-2018 | /bulk_opt ni5p2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -251.56452424; eV | |||
![]() | 23-Aug-2018 | /solvation/no_solv c2h2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -22.95720176; eV | |||
![]() | 23-Aug-2018 | /bulk_opt nip | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -236.74163866; eV | |||
![]() | 23-Aug-2018 | /bulk_opt ni12p5 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -204.38399120; eV | |||
![]() | 23-Aug-2018 | /solvation/no_solv 1_hexyne | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -89.65291543; eV | |||
![]() | 23-Aug-2018 | /solvation/no_solv 1_hexene | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -98.55563292; eV | |||
![]() | 23-Aug-2018 | /bulk_opt ni3p | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -191.41178064; eV | |||
![]() | 23-Aug-2018 | /bulk_opt ni2p | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -54.02884509; eV | |||
![]() | 23-Aug-2018 | /ni4p3_ni5p4/methyl_but_ol o_h_breaking1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -925.92420291; eV | |||
![]() | 23-Aug-2018 | /ni4p3_ni5p4/methyl_but_ol o_h_breaking2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -924.53016800; eV |
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