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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_31_32_33_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.42251922; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_31_32_34_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.69265171; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_31_32_33_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.36783351; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-surfvac-1ce3-pos_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -850.76201396; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-surfvac-1ce3-pos_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -850.23952670; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-surfvac-1ce3-pos_32-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -850.67044200; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-surfvac-1ce3-pos_33-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -850.64296452; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-surfvac-1ce3-pos_30-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -850.68262480; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-surfvac-1ce3-pos_29-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -850.80436264; eV | ||||
4-Aug-2022 | /Sampling Pt-2O-bulkvac-4ce3-pos_32_33_35_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -849.41091583; eV |
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- 1387 Ceria
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- 1387 DFT