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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Feb-2020 | /C_subsurface Ni | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -197.11791391; eV | ||||
7-Feb-2020 | /C_subsurface Ir | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -313.72279513; eV | ||||
7-Feb-2020 | /Multi_Br/Ir/Add_CH/Br_1 Br_1 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -322.76512258; eV | ||||
7-Feb-2020 | /Multi_Br/Rh/bulk/Br_01 Br_01 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -253.88680135; eV | ||||
7-Feb-2020 | /Multi_Br/Ru/bulk/Br_02 Br_02 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -325.07917310; eV | ||||
7-Feb-2020 | /Multi_Br/Pt/bulk/Br_01 Br_01 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -215.10632728; eV | ||||
7-Feb-2020 | /Multi_Br/Pt/Add_CH/Br_1 freq | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -216.86848087; eV | ||||
7-Feb-2020 | /Multi_Br/Ru/Add_Br/Br_2 freq | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -306.88821762; eV | ||||
7-Feb-2020 | /Multi_Br/Pt/Add_Br/Br_1 freq | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -205.75885980; eV | ||||
7-Feb-2020 | /Multi_Br/Pt/bulk/Br_01 freq | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -202.45724211; eV |
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