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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Oct-2023 | Fe20CoCU3_Site3_Tet | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -394.23901663; eV | ||||
24-Oct-2023 | Fe16Co5Ni3O32_ | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -389.59077094; eV | ||||
24-Oct-2023 | Fe16Co6Ni2O32_ | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -392.29322749; eV | ||||
24-Oct-2023 | Fe16Co4Ni4O32_ | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -386.90782011; eV | ||||
24-Oct-2023 | Fe19Co2Ni3O32_Site5 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -393.22164056; eV | ||||
24-Oct-2023 | Fe20Co2Ni2O32_Site1 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -397.00148876; eV | ||||
24-Oct-2023 | Fe19Co1Zn5O32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 01 2022 17:55:58) complex | Single point | DFT | - | -382.24104820; eV | ||||
24-Oct-2023 | Fe18Co1Zn5O32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 01 2022 17:55:58) complex | Single point | DFT | - | -376.35030743; eV | ||||
24-Oct-2023 | Fe18Co2Zn4O32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 01 2022 17:55:58) complex | Single point | DFT | - | -381.07071137; eV | ||||
24-Oct-2023 | Fe17Co6Zn1O32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -394.17220965; eV |
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