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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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/Ru/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 | - | -329.09480399; eV | ||||
7-Feb-2020 | /Multi_Br/Ru/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 | - | -315.54587619; eV | ||||
7-Feb-2020 | /Multi_Br/Rh/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 | - | -243.35469707; eV | ||||
7-Feb-2020 | /Multi_Br/Rh/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 | - | -270.29767206; eV | ||||
7-Feb-2020 | /Multi_Br/Pt/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 | - | -218.01048040; 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/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 | ||||
7-Feb-2020 | /Multi_Br/Rh/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 | - | -233.09624296; eV | ||||
7-Feb-2020 | /Multi_Br/Ru/bulk/Br_01 freq | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -298.32801469; eV |
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