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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Aug-2021 | /Model_System/Frequences/BEEF_vdW CO+Model2 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Frequencies | DFT | - | -220.88097201; eV | ||||
27-Aug-2021 | /Model_System/Frequences/BEEF_vdW CO+Model4 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Frequencies | DFT | - | -248.31634809; eV | ||||
27-Aug-2021 | /Model_System/Frequences/BEEF_vdW CO+Model5 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Frequencies | DFT | - | -255.09794326; eV | ||||
27-Aug-2021 | /Model_System/Frequences/BEEF_vdW CO+Model1 | Vidal López, Anna | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex | Frequencies | DFT | - | -206.84093218; eV | ||||
20-Dec-2017 | d-1a-2-Transition | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex | Frequencies | - | - | -700.19888866; eV | ||||
20-Dec-2017 | d-7a-Transition | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Frequencies | - | - | -700.04362089; eV | ||||
20-Dec-2017 | d-3-Transition | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Frequencies | - | - | -698.50180160; eV | ||||
20-Dec-2017 | s-5-Transition | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Frequencies | - | - | -699.85935716; eV | ||||
20-Dec-2017 | d-13-Transition | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Frequencies | - | - | -701.02619077; eV | ||||
20-Dec-2017 | d-11-Transition | Scharfe, Matthias | vasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complex | Frequencies | - | - | -701.21741122; eV |
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