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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_(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 | cluster-B3LYP-2 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | SDD; 6-31G**; 6-31+G* | -3839.91208792; Eh | |||
 | 27-Jun-2018 | cluster-M06-L-2 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | SDD; 6-31G**; 6-31+G* | -3839.62044252; Eh | |||
 | 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 | |||
 | 27-Jun-2018 | 1ru-hydride | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4760.10708060; eV |
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