Browsing by Subject oxygen reduction reaction
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond6_ni-bond6_zr-bond0_relax_-227 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2275.75566353; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond7_ni-bond5_zr-bond0_relax_-227 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2275.88647722; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond8_ni-bond4_zr-bond0_relax_-227 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2275.16407947; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn6_pt-bond5_ni-bond1_zr-bond0_relax_-2274 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2274.89162147; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn6_pt-bond6_ni-bond0_zr-bond0_relax_-2275 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2275.01321509; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn7_pt-bond5_ni-bond2_zr-bond0_relax_-2275 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2275.00594161; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn7_pt-bond6_ni-bond1_zr-bond0_relax_-2275 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2275.28796149; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn8_pt-bond4_ni-bond4_zr-bond0_relax_-2275 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2275.33251968; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn8_pt-bond5_ni-bond3_zr-bond0_relax_-2275 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2275.49847366; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn9_pt-bond6_ni-bond2_zr-bond1_relax_-2274 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2274.68285232; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn9_pt-bond7_ni-bond1_zr-bond1_relax_-2274 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2274.67693311; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn9_pt-bond7_ni-bond2_zr-bond0_relax_-2275 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2275.59174970; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn9_pt-bond8_ni-bond1_zr-bond0_relax_-2275 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2275.65168918; eV | |||
 | 27-Dec-2023 | Figure4_Pt303Ni100Zr1X1_relax_-2262_607 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -2262.60656820; eV | |||
 | 27-Dec-2023 | Figure4_Pt304Ni100X1_relax_-2256_205 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -2256.20535200; eV | |||
 | 27-Dec-2023 | Figure4_Pt304Ni100Zr_relax_-2270_257 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2270.25652483; eV | |||
 | 27-Dec-2023 | Figure4_Pt305Ni100_relax_-2263_585 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only | Geometry optimization | DFT | - | -2263.58493547; eV | |||
 | 27-Dec-2023 | Figure4_Pt404_relax_-2257_994 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2257.99374595; eV | |||
 | 27-Dec-2023 | Figure4_Pt405_relax_-2265_23 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2265.22988277; eV | |||
 | 27-Dec-2023 | Figure5_Pt303Ni100Zr_relax_-2262_424 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2262.42407006; eV |