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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Oct-2016 | gas-b3 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -86.77791092; eV | |||
 | 21-Oct-2016 | gas-b1 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -80.16628784; eV | |||
 | 21-Oct-2016 | gas-p4 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -70.05753267; eV | |||
 | 1-Dec-2017 | /Racemization/CC_Alk CC_Alk | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.399402698; Eh | |||
 | 24-Jan-2019 | /Reductive_Elimination TS-7-8 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** | -2083.4997035; Eh | |||
 | 8-May-2017 | Ru-35218 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -376.52893582; eV | |||
 | 10-Jul-2017 | Glusoce_without_-O4H | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -131.79753982; eV | |||
 | 10-Jul-2017 | Glucose | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -138.32420357; eV | |||
 | 28-Nov-2017 | ss-PtCd-0111 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -232.61804333; eV | |||
 | 21-Oct-2016 | gas-b4 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -86.82827313; eV |
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