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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Jan-2021 | Y1 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | Y10 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | Y11 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | Y2 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | Y7 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | Y9 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | GENECP | - | |||
 | 7-Oct-2019 | YAs(001)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Single point | DFT | - | -120.94528569; eV | |||
 | 7-Oct-2019 | YAs(110)_KNbO3(001) | Amaya Suárez, Javier | vasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complex | Single point | DFT | - | -273.28529870; eV | |||
 | 12-Dec-2023 | Yb-1085 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb1-1002 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb1-1030 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb1-1098 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb1-873 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb1-879 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb1-monomer | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-TZVP | - | |||
| 12-Dec-2023 | Yb4-1002 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb4-1081 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb4-791 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb4-922 | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - | |||
| 12-Dec-2023 | Yb4-monomer | Barroso, Jorge | TURBOMOLE; 7.3 | Single point | U-DFT | def2-SVP | - |