Browsing by Title
Showing results 12987 to 13006 of 63063
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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-CO-1 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4785.40413722; 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_(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-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-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-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-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-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 | 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-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-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 | 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 | |||
 | 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 | |||
 | 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 | |||
 | 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-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-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-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-T-ethyl-ethylene-TS_(T-TS7) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4835.26142542; eV |