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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Oct-2023 | Fe18Ni3Cu3O32_Site8 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -385.20241048; eV | ||||
24-Oct-2023 | Fe18Ni3Zn3O32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -377.87443815; eV | ||||
24-Oct-2023 | Fe18Ni4Zn2O32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -379.99745474; eV | ||||
24-Oct-2023 | Fe18Ni5CuO32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -384.51096460; eV | ||||
24-Oct-2023 | Fe18Ni5CuO32_Site1 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -383.22424878; eV | ||||
24-Oct-2023 | Fe18Ni5CuO32_Site2 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -383.24174768; eV | ||||
24-Oct-2023 | Fe18Ni5CuO32_Site3 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -384.57465897; eV | ||||
24-Oct-2023 | Fe18Ni5CuO32_Site5 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -384.61377963; eV | ||||
24-Oct-2023 | Fe18Ni5CuO32_Site7 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -384.55709957; eV | ||||
24-Oct-2023 | Fe18Ni5ZnO32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -382.08154631; eV | ||||
24-Oct-2023 | Fe18NiZn5O32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -373.72135446; eV | ||||
24-Oct-2023 | Fe19Co1Mn4O32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -412.26528530; 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 | Fe19Co2Mn3O32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -408.79489485; eV | ||||
24-Oct-2023 | Fe19Co2Ni3O32_Site1 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -393.29142201; 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 | Fe19Co2Ni3O32_Site6_tet | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -389.27103377; eV | ||||
24-Oct-2023 | Fe19Co2Zn3O32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -385.84110623; eV | ||||
24-Oct-2023 | Fe19Co3Mn2O32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -407.04533740; eV | ||||
24-Oct-2023 | Fe19Co3Ni2O32_ | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -397.47894652; eV |