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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_28_29_31_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.40010305; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_28_29_31_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.48423936; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_28_29_30_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.40419279; eV | ||||
28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Al-t-1021-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1391.31719604; eV | ||||
28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-t-1781-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1400.18185238; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_28_29_30_33-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.54790780; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_28_29_30_32-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.51467463; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_28_29_30_31-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.34686699; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_28_29_30_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.53101544; eV | ||||
4-Aug-2022 | /Sampling pris-2O-bulkvac-2ce3-pos_34_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -843.43158090; eV |
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- 2127 Hubbard
- 2051 Copper
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