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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/V_Oxidation/V2_O2/TS_O2_Singlet/Freq Freq | González Fabra, Joan | ADF; 2016 | Single point TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/V_Oxidation/V2_O2/V2_O2_0_2/Freq Freq | González Fabra, Joan | ADF; 2016 | Single point Minimum | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/V_Oxidation/V2_O2/TS_O2_Singlet TS_O2_Singlet | González Fabra, Joan | ADF; 2016 | TS | DFT | TZ2P | - | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Gaussian_Benchmark Mdiss-BP86_LANL2TZ | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311G* | -4849.42857097; Eh | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Adsorption_through_-O3H G-TSdiss_O3H | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -545.49548970; eV | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Adsorption_through_-O3H Gdiss_O3H | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -546.02197103; eV | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Opening_ring TScyc-diss-M | Rellán, Marcos | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -545.80528511; eV | |||
 | 28-Nov-2017 | ss-PtNi-0000 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Geometry optimization | - | - | -278.22135950; eV | |||
 | 28-Nov-2017 | ss-PtNi-0011 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -283.84054468; eV | |||
 | 6-May-2019 | CP-3Pd-i03 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1102.60424932; eV |
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