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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/Ni/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 | - | -190.97757206; eV | ||||
7-Feb-2020 | /Multi_Br/Ni/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 | - | -199.01230726; eV | ||||
7-Feb-2020 | /Multi_Br/Ni/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 | - | -195.26958814; eV | ||||
7-Feb-2020 | /Multi_Br/Ni/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 | - | -207.52055157; eV | ||||
7-Feb-2020 | /Multi_Br/Ni/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 | - | -204.52369469; eV | ||||
7-Feb-2020 | /Multi_Br/Ni/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 | - | -200.73759191; eV | ||||
7-Feb-2020 | /Multi_Br/Ni/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 | - | -203.77066766; eV | ||||
7-Feb-2020 | /Ru_Additional_TS Ru_R1_2Br | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -345.20408661; eV | ||||
7-Feb-2020 | /Ru_Additional_TS Ru_R1_1Br_Freq | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -319.39564529; eV | ||||
7-Feb-2020 | /Ru_Additional_TS Ru_R1_1Br | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -341.67036266; eV |
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