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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2021 | i232103+i100101-i33210a+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -173.69434692; eV | |||
 | 29-Jul-2021 | i232103+i120101-i352106+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -182.25984783; eV | |||
 | 29-Jul-2021 | i232104+i111101-i343106+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -185.56573217; eV | |||
 | 29-Jul-2021 | i232103+i131102-i363107+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -191.55886396; eV | |||
 | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/2c 2c | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) LANL2DZ GENECP | -732.561618357; Eh | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-surf-m-ZnZrOx-1vac m4-m-ZnZrOx-vac-ss-7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -432.11362267; eV | |||
 | 23-Mar-2020 | /Paper/Outputs_Inputs_CGET/III_F_Cpstar III_F_Cpstar_spbs | García, Cristina | Gaussian; 09 | Single point Structure | RwB97XD | GENECP | -1303.2837852; Eh | |||
 | 29-Jul-2021 | i232105+i111102-i34310a+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -184.49106758; eV | |||
 | 29-Jul-2021 | i232202+i120101-i352303+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -182.63139051; eV | |||
 | 29-Jul-2021 | i232105+i131102-i363109+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -191.95192260; eV |
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