Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | cluster-PBE-2-sp | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBEPBE | SDD; 6-31G**; 6-31+G* | -3836.29983166; Eh | |||
 | 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-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 | cluster-M06-L-4 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | SDD; 6-31G**; 6-31+G* | -3839.63421084; Eh | |||
 | 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 |
Results 21-30 of 45 (Search time: 0.002 seconds).
Discover
Calculation type