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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Nov-2024 | O | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -3085.26496833; Eh | |||
 | 24-Oct-2022 | /O rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1.90247300; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O17Cl3-01 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -382.62539623; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O17Cl3-02 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -384.26542702; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O17Cl3-03 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -383.48414720; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O17Cl3-04 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -383.51704783; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O18Cl2-01 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -387.27793618; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O18Cl2-02 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -386.80126431; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O18Cl2-03 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -388.17265810; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O19Cl1-01 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -391.30833885; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O19Cl1-02 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -390.10085543; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O19Cl1-03 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -390.18612898; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O19Cl1-04 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -390.59320373; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O20Cl1-01 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -396.89582117; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O20Cl1-02 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -395.92156441; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O20Cl2-01 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -399.25376722; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O20Cl2-02 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -400.51205042; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O20Cl2-03 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -399.78477694; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O20Cl2-04 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -400.70437415; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O20Cl2-05 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -398.96922575; eV |