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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Jun-2018 | pristine | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Geometry optimization | PBE | - | -4787.39457883; eV | ||||
27-Jun-2018 | defect-T_(T-1) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Geometry optimization | PBE | - | -4761.84594140; eV | ||||
27-Jun-2018 | defect-L_(L-1) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Geometry optimization | PBE | - | -4761.32434732; eV | ||||
27-Jun-2018 | pristine-H2 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Geometry optimization | PBE | - | -4794.27442968; eV |
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