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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Dec-2016 | /Al6Cr6_models/Cr1_1_4 Cr1_1_4 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.32353328; Eh | |||
 | 12-Dec-2016 | /Al6Cr6_models/Cr3_0_3 Cr3_0_3 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -21.33017311; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes pcl3rush4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -3412.20781076; Eh | |||
 | 12-Dec-2016 | /Zn2Al12 Al12Zn2 | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -20.64036361; Eh | |||
 | 28-Nov-2017 | ss-PtZn-2215 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -268.85188616; eV | |||
 | 31-Jul-2015 | /Butylamine/Catalyzed/Water/1_Water/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -671.796785469; Eh | |||
 | 31-Jul-2015 | /CCSD_T/Butylamine/Water_Catalyzed/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RCCSD | - | -744.094646879; Eh | |||
 | 31-Jul-2015 | /Butylamine/Uncatalyzed/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | - | -595.303333233; Eh | |||
 | 28-Nov-2017 | ss-PtRu-2215 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -352.61633863; eV | |||
 | 28-Nov-2017 | ss-CuRe-2215 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -298.90184992; eV |
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