Browsing by Author Punyapu, Venkata Rohit
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Oct-2023 | Co8Fe16O32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -396.01629731; eV | |||
 | 24-Oct-2023 | Cu1Fe23O32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -403.05194631; eV | |||
 | 24-Oct-2023 | Cu1Fe23O32_tet_site3 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -403.79715781; eV | |||
 | 24-Oct-2023 | Cu1Fe23O32_tet_site4 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -403.79542142; eV | |||
 | 24-Oct-2023 | Cu1Fe23O32_tetrahedral | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -402.89652515; eV | |||
 | 24-Oct-2023 | Cu2Fe22O32 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -399.71976997; eV | |||
 | 24-Oct-2023 | Cu2Fe22O32_tetrahedral | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -399.46814674; eV | |||
 | 24-Oct-2023 | Cu3Fe21O32_tetrahedral | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -395.80307536; eV | |||
 | 24-Oct-2023 | Cu4Fe20O32_tet_site4 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -392.02496756; eV | |||
 | 24-Oct-2023 | Cu4Fe20O32_tet_site5 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -392.06846078; eV | |||
 | 24-Oct-2023 | Cu4Fe20O32_tet_site6 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -392.06656399; eV | |||
 | 24-Oct-2023 | Cu4Fe20O32_tetrahedral | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -392.06539641; eV | |||
 | 24-Oct-2023 | Cu4Fe20O32_tetrahedral_site1 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -391.94515183; eV | |||
 | 24-Oct-2023 | Cu4Fe20O32_tetrahedral_site2 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -392.02606753; eV | |||
 | 24-Oct-2023 | Cu4Fe20O32_tetrahedral_site3 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -391.94380218; eV | |||
 | 24-Oct-2023 | Cu5Fe19O32_tetrahedral | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -388.13114263; eV | |||
 | 24-Oct-2023 | Cu5Fe19O32_tetrahedral_site1 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -388.12242540; eV | |||
 | 24-Oct-2023 | Cu5Fe19O32_tetrahedral_site2 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -388.12206160; eV | |||
 | 24-Oct-2023 | Cu5Fe19O32_tetrahedral_site3 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -388.13143897; eV | |||
 | 24-Oct-2023 | Cu5Fe19O32_tetrahedral_Site5 | Punyapu, Venkata Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 14 2020 09:14:41) complex | Single point | DFT | - | -388.12118546; eV |