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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-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-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-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 | |||
 | 27-Jun-2018 | defect-T-ethyl-ethylene_(T-7) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4836.18886259; 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 | defect-T-2H_(T-3) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4770.35099670; eV | |||
 | 27-Jun-2018 | defect-L-butyl_(ls-L-8) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4835.51192429; eV | |||
 | 27-Jun-2018 | defect-L-H2_(L-2) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Frequencies | PBE | - | -4768.57459471; 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 |
Results 191-200 of 1546 (Search time: 0.002 seconds).