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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Oct-2017 | /2V/V2_Diol/Scan/Zoom Zoom | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZP | - | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Explicit_water Gdiss_H2O-opt1 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -560.77271314; eV | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Opening_ring Gcyc-diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -546.38603948; eV | |||
 | 21-Oct-2016 | Pd-p4 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -312.21209227; eV | |||
 | 29-Sep-2017 | TSminor_tbu_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -3868.82803667; Eh | |||
 | 29-Sep-2017 | 5_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -2764.74471620; Eh | |||
 | 8-May-2017 | Ru-35207 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -377.05559611; eV | |||
 | 29-Sep-2017 | 3 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+g(d) | -1858.15055969; Eh | |||
 | 18-Oct-2017 | /2V/V2_Diol/Isom Isom | González Fabra, Joan | ADF; 2016 | Geometry optimization | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/V2_Diol/Scan Scan | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZP | - |
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