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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Feb-2019 | defect-T-2H-ethylene_(T-5) | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 06 2018 10:40:09) gamma-only | Frequencies | DFT | - | -4803.29053135; eV | ||||
1-Feb-2019 | defect-T-2H-ethylene-TS_(T-TS5) | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 06 2018 10:40:09) gamma-only | Frequencies | DFT | - | -4802.99501147; eV | ||||
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 |
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