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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Feb-2020 | X | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.32443088; Eh | |||
 | 22-Feb-2020 | X_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3061.2219364; Eh | |||
 | 22-Feb-2020 | XI | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.31952461; Eh | |||
 | 22-Feb-2020 | XI_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3061.2202663; Eh | |||
 | 22-Feb-2020 | XII | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.31872353; Eh | |||
 | 22-Feb-2020 | XII_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3061.2198482; Eh | |||
 | 22-Feb-2020 | XIII | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.32677951; Eh | |||
 | 22-Feb-2020 | XIII_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3061.2283044; Eh | |||
 | 22-Feb-2020 | XIV | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3060.33694360; Eh | |||
 | 22-Feb-2020 | XIV_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3061.2353749; Eh | |||
 | 22-Feb-2020 | XIX | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2981.43050586; Eh | |||
 | 22-Feb-2020 | XIX_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -2982.3123692; Eh | |||
 | 5-May-2020 | XPS-4R-ox-Cu-2p-335 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2201.33444918; eV | |||
| 5-May-2020 | XPS-4R-ox-Cu-2p-357 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2201.69447555; eV | |||
| 5-May-2020 | XPS-4R-ox-Cu-2p-371 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2201.61929800; eV | |||
| 5-May-2020 | XPS-4R-ox-Cu-2p-378 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2201.48632249; eV | |||
| 5-May-2020 | XPS-4R-ox-Cu-2p-387 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2201.66869880; eV | |||
| 5-May-2020 | XPS-4R-ox-Cu-2p-395 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2201.36316681; eV | |||
| 5-May-2020 | XPS-4R-ox-Cu-2p-397 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2201.49291117; eV | |||
| 5-May-2020 | XPS-4R-ox-Cu-2p-399 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2201.33151919; eV |