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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Oct-2023 | Fe17Co3Ni4O32_Site4 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -388.13614331; eV | ||||
24-Oct-2023 | Fe20CoNi3O32_ | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -394.34433451; eV | ||||
24-Oct-2023 | Fe21CoNi2O32_ | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -397.90708396; eV | ||||
24-Oct-2023 | Fe20Co3Ni1O32_ | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -399.77512478; eV | ||||
24-Oct-2023 | Fe21Co2Ni2O32_ | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -400.62881466; eV | ||||
24-Oct-2023 | Fe22CoNiO32_ | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -397.90708396; 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 | Fe16Co5Zn3O32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -381.21850071; eV | ||||
24-Oct-2023 | Fe16Co7Zn1O32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 01 2022 17:55:58) complex | Single point | DFT | - | -390.07951769; eV | ||||
24-Oct-2023 | Fe18Co3Zn3O32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -384.32107233; eV |
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- 504 vasp
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- 504 Single point