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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jun-2018 | cluster-M06-L-6 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | SDD; 6-31G**; 6-31+G* | -3839.58221330; Eh | |||
 | 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 | |||
 | 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 | cluster-B3LYP-4 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | SDD; 6-31G**; 6-31+G* | -3839.93524076; Eh | |||
 | 27-Jun-2018 | cluster-M06-L-2-sp | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06L | SDD; 6-31G**; 6-31+G* | -3839.63400051; Eh | |||
 | 27-Jun-2018 | defect-L-butyl_(L-8) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Frequencies | PBE | - | -4835.01456984; 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 | pristine | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | Geometry optimization | PBE | - | -4787.39457883; 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 |
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