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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jan-2019 | /L1 1c-1H | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1255.91235712; Eh | |||
 | 18-Oct-2017 | /1V/Alkoxide/Hydrogen_Bond Hydrogen_Bond | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/V_OH_BP V_OH_BP | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/Alkoxide Alkoxide | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/c-ZnZrOx-1vac/Zn-surf-c-ZnZrOx-1vac m1-c-ZnZrOx-vac-ss-6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -431.15419375; eV | |||
 | 29-Aug-2017 | /Solvated_Calculations G_diss_charge_-3 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:47:22) gamma-only | N/A | - | - | -554.40809441; eV | |||
 | 29-Aug-2017 | /Solvated_Calculations M_diss_charge_0 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:47:22) gamma-only | N/A | - | - | -548.32066683; eV | |||
 | 8-Sep-2017 | Ni100-2 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -311.61727097; eV | |||
 | 9-Aug-2017 | Cu-1-08-O | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -181.09876491; eV | |||
 | 28-Nov-2017 | ss-RhCd-2215 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -282.94088433; eV |
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