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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Dec-2023 | Figure1_Pt305Ni100_-2264_298 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2264.29788819; eV | |||
 | 27-Dec-2023 | Figure2_Zr_cn_12_ab_bond_4_index_103_relax_-2269_357 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.35666325; eV | |||
 | 27-Dec-2023 | Figure2_Zr_cn_12_ab_bond_5_index_100_relax_-2269_912 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.91180068; eV | |||
 | 27-Dec-2023 | Figure2_Zr_cn_12_ab_bond_6_index_106_relax_-2269_929 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.92913573; eV | |||
 | 27-Dec-2023 | Figure2_Zr_cn_12_ab_bond_7_index_191_relax_-2269_229 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.22878423; eV | |||
 | 27-Dec-2023 | Figure2_Zr_cn_12_ab_bond_8_index_369_relax_-2269_086 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.08623081; eV | |||
 | 27-Dec-2023 | Figure2_Zr_cn_6_ab_bond_0_index_374_relax_-2268_922 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2268.92210780; eV | |||
 | 27-Dec-2023 | Figure2_Zr_cn_6_ab_bond_1_index_126_relax_-2269_317 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.31658314; eV | |||
 | 27-Dec-2023 | Figure2_Zr_cn_7_ab_bond_1_index_125_relax_-2269_578 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.57808495; eV | |||
 | 27-Dec-2023 | Figure2_Zr_cn_7_ab_bond_2_index_130_relax_-2269_335 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.33538836; eV | |||
 | 27-Dec-2023 | Figure2_Zr_cn_8_ab_bond_2_index_319_relax_-2269_015 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.01524612; eV | |||
 | 27-Dec-2023 | Figure2_Zr_cn_8_ab_bond_3_index_248_relax_-2269_335 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.33456638; eV | |||
 | 27-Dec-2023 | Figure2_Zr_cn_8_ab_bond_4_index_132_relax_-2269_331 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.33097090; eV | |||
 | 27-Dec-2023 | Figure2_Zr_cn_9_ab_bond_1_index_129_relax_-2269_012 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.01235466; eV | |||
 | 27-Dec-2023 | Figure2_Zr_cn_9_ab_bond_2_index_124_relax_-2269_023 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2269.02322345; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond4_ni-bond7_zr-bond1_relax_-227 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2274.30207450; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond4_ni-bond8_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 | - | -2274.95931090; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond5_ni-bond6_zr-bond1_relax_-227 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only | Geometry optimization | DFT | - | -2274.83210718; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond5_ni-bond7_zr-bond0_relax_-227 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2274.90418700; eV | |||
 | 27-Dec-2023 | Figure3_Pt303Ni100Zr2_cn12_pt-bond6_ni-bond5_zr-bond1_relax_-227 | Bruix, Albert | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -2275.06295353; eV |