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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 23-Aug-2018 | /solvation/solv toluene | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -92.95406231; eV | |||
![]() | 23-Aug-2018 | /solvation//solvation solv methyl_but_ol+4h | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -97.23595157; eV | |||
![]() | 23-Aug-2018 | /solvation/no_solv methyl_but_ol+2h | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -88.54902654; eV | |||
![]() | 23-Aug-2018 | /solvation/no_solv methyl_but_ol | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -79.58646098; eV | |||
![]() | 23-Aug-2018 | /solvation/no_solv hexane | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -106.98877833; eV | |||
![]() | 23-Aug-2018 | /solvation/no_solv h2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -6.77537824; eV | |||
![]() | 23-Aug-2018 | /solvation/no_solv c2h6 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -40.56938139; eV | |||
![]() | 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 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_hexene | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -98.55563292; eV |
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