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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_(L-6) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4802.23829460; eV | |||
 | 27-Jun-2018 | defect-T-butyl-TS_(T-TS8) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4836.50209869; eV | |||
 | 27-Jun-2018 | defect-L-butene_(ls-L-9) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4835.83292497; eV | |||
 | 27-Jun-2018 | defect-L-formyl-1 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4784.98478478; eV | |||
 | 27-Jun-2018 | 1ru-butene | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4827.09898229; eV | |||
 | 27-Jun-2018 | defect-L-2H-ethylene-TS_(L-TS5) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4801.56152221; eV | |||
 | 27-Jun-2018 | defect-L-H2-TS_(L-TS2) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4768.22524607; eV | |||
 | 27-Jun-2018 | defect-L-2H-ethylene_(L-5) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Frequencies | PBE | - | -4801.82796396; eV | |||
 | 27-Jun-2018 | defect-L-butyl-TS_(ls-L-TS8) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4835.51144499; eV | |||
 | 27-Jun-2018 | defect-L-ethyl-ethylene_(L-7) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4834.72862489; eV |
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