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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Oct-2016 | Pt-b6e | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -376.96021945; eV | |||
 | 21-Oct-2016 | Pt-b5 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -370.47266527; eV | |||
 | 29-Sep-2017 | 7minor_tbu_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -3868.70246860; Eh | |||
 | 29-Sep-2017 | 9_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -2764.57369999; Eh | |||
 | 18-Oct-2017 | /2V/V_Oxidation/V2_O2/TS_O2_Triplet/Freq Freq | González Fabra, Joan | ADF; 2016 | Single point TS | DFT | TZP | - | |||
 | 18-Oct-2017 | /2V/V_Oxidation/V2_O2/V2_O2/Freq Freq | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/V_Oxidation/V2_O2/TS_O2_Triplet TS_O2_Triplet | González Fabra, Joan | ADF; 2016 | TS | DFT | TZ2P | - | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Gaussian_Benchmark TSepim-BP86_LANL2TZ | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311G* | -4849.39098259; Eh | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Gaussian_Benchmark TSepim-PBE_LANL2TZ | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311G* | -4849.39098259; Eh | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Gaussian_Benchmark Mdiss_PBE_LANL2TZ | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311G* | -4849.42857097; Eh |
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