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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 nip3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -183.92726302; eV | |||
![]() | 23-Aug-2018 | /bulk_opt nip2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -69.93012081; 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 | /ni4p3_ni5p4/methyl_but_ol 8 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -925.03479573; eV | |||
![]() | 23-Aug-2018 | /ni4p3_ni5p4/methyl_but_ol 9 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -925.98414261; eV | |||
![]() | 23-Aug-2018 | /solvation//solvation solv methyl_but_ol+2h | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -88.76474445; eV | |||
![]() | 23-Aug-2018 | /solvation//solvation solv methyl_but_ol | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -79.83601664; eV | |||
![]() | 23-Aug-2018 | /solvation//solvation solv 1_hexene | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -98.60625009; eV | |||
![]() | 23-Aug-2018 | /solvation//solvation solv h2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -6.78387209; eV | |||
![]() | 23-Aug-2018 | /solvation//solvation solv c2h6 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -40.57885096; eV |
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