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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Jun-2018 | defect-L-ethyl-ethylene_(ls-L-7) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4835.28640654; eV | ||||
27-Jun-2018 | defect-T-butene_(T-9) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4836.74954966; eV | ||||
27-Jun-2018 | defect-L-CO-2 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4784.63991075; eV | ||||
27-Jun-2018 | defect-L-ethyl-ethylene-TS_(ls-L-TS7) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4834.33474844; eV | ||||
27-Jun-2018 | defect-L-butene_(L-9) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Frequencies | PBE | - | -4835.27747876; eV | ||||
27-Jun-2018 | defect-T-butyl_(T-8) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4836.51554727; eV | ||||
27-Jun-2018 | defect-L-ethyl-ethylene-TS_(L-TS7) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4833.82446086; eV | ||||
27-Jun-2018 | defect-L-butyl-TS_(L-TS8) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4835.01143969; eV | ||||
27-Jun-2018 | defect-L-formyl-2 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4785.22654678; eV | ||||
27-Jun-2018 | defect-L-butyl_(L-8) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4835.01456984; eV |
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