Browsing by Title
Showing results 43973 to 43992 of 44390
< previous
next >
| 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 | |||
 | 12-Aug-2021 | /XPS XPS-Cu(100)-1Sn-Cu-2p | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -477.01110669; eV | |||
 | 12-Aug-2021 | /XPS XPS-Cu(100)-1Sn-ref | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -191.59889401; eV | |||
 | 12-Aug-2021 | /XPS XPS-Cu(100)-1Sn-Sn-3d | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -147.11403027; eV | |||
 | 12-Aug-2021 | /XPS XPS-Cu(100)-Cu-2p | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -476.06207988; eV | |||
 | 12-Aug-2021 | /XPS XPS-Cu(100)-ref | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -190.46374351; eV | |||
 | 12-Aug-2021 | /XPS XPS-Cu(111)-1Sn-Cu-2p | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -478.67334233; eV | |||
 | 12-Aug-2021 | /XPS XPS-Cu(111)-1Sn-ref | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -193.13380234; eV | |||
 | 12-Aug-2021 | /XPS XPS-Cu(111)-1Sn-Sn-3d | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -149.32430739; eV |