Browsing by Author Garcia, Sergio Pablo
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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 Ag | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -99.38564749; eV | ||||
7-Feb-2020 | /C_subsurface Co | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -254.21362712; eV | ||||
7-Feb-2020 | /C_subsurface Cu | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -134.51154996; 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 | /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 Pt | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -220.37251203; eV | ||||
7-Feb-2020 | /C_subsurface Rh | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -258.89584764; eV | ||||
7-Feb-2020 | /C_subsurface Ru | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -324.69478833; eV | ||||
7-Feb-2020 | /Multi_Br/Ir/Add_Br/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 | - | -312.64624359; eV | ||||
7-Feb-2020 | /Multi_Br/Ir/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 | - | -288.45933664; eV | ||||
7-Feb-2020 | /Multi_Br/Ir/Add_Br/Br_2 Br_2 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -315.74200682; eV | ||||
7-Feb-2020 | /Multi_Br/Ir/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 | - | -291.42058055; 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/Ir/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 | - | -299.06896192; eV | ||||
7-Feb-2020 | /Multi_Br/Ir/Add_CH/Br_2 Br_2 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -325.62922636; eV | ||||
7-Feb-2020 | /Multi_Br/Ir/Add_CH/Br_2 freq | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -301.61436290; eV | ||||
7-Feb-2020 | /Multi_Br/Ir/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 | - | -309.61092930; eV | ||||
7-Feb-2020 | /Multi_Br/Ir/bulk/Br_01 freq | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -285.45113118; eV | ||||
7-Feb-2020 | /Multi_Br/Ir/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 | - | -312.57660773; eV | ||||
7-Feb-2020 | /Multi_Br/Ir/bulk/Br_02 freq | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -288.19290327; eV |