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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Oct-2023 | Fe18CoCu5O32_Site2 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -388.23903953; eV | ||||
24-Oct-2023 | Fe17CoCu6O32_Site6 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -384.38035222; eV | ||||
24-Oct-2023 | Fe17CoCu6O32_Site3 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -384.33221991; eV | ||||
24-Oct-2023 | Fe19CoCu4O32_Site4 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -391.84695355; eV | ||||
24-Oct-2023 | Fe17CoCu6O32_Site2 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -384.23044799; eV | ||||
24-Oct-2023 | Fe17CoCu6O32_Site5 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -384.14245157; eV | ||||
24-Oct-2023 | Fe19CoCu4O32_Site6 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -391.64635400; eV | ||||
24-Oct-2023 | Fe17Co3Ni4O32_Site1_Inv | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -388.22922209; eV | ||||
24-Oct-2023 | Fe17Co3Ni4O32_Site2 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -388.23691048; eV | ||||
24-Oct-2023 | Fe17Co3Ni4O32_Site5 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -388.29597292; eV |
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- 504 vasp
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- 504 Single point