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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2023 | S | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -2623.06081889; Eh | |||
 | 18-Jul-2018 | S1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g*; lanl2dz | -4647.51622365; Eh | |||
 | 22-Feb-2020 | S1_ax | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -697.976783852; Eh | |||
 | 22-Feb-2020 | S1_ax_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -698.1395337; Eh | |||
 | 22-Feb-2020 | S1_eq | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -697.981092468; Eh | |||
 | 22-Feb-2020 | S1_eq_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -698.142423; Eh | |||
 | 26-Feb-2024 | s2-_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -398.435149932; Eh | |||
 | 26-Feb-2024 | s2-_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -398.399287873; Eh | |||
 | 14-Nov-2020 | S27-Int1 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1254.40405230; Eh | |||
 | 14-Nov-2020 | S27-Int2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1254.41262414; Eh | |||
 | 14-Nov-2020 | S27-Int3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1254.39282795; Eh | |||
 | 14-Nov-2020 | S27-TS1-2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1254.38829242; Eh | |||
 | 14-Nov-2020 | S27-TS1-3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G* SDD GENECP | -1254.38026719; Eh | |||
 | 31-Jul-2023 | /S_carbons/sq_C4S0_C5S1 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -610.43397021; eV | |||
| 31-Jul-2023 | /S_carbons/sq_C4S0_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.70147492; eV | |||
| 31-Jul-2023 | /S_carbons/sq_C4S0_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.43074132; eV | |||
| 31-Jul-2023 | /S_carbons/sq_C4S0_C5S1 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -610.43073544; eV | |||
| 31-Jul-2023 | /S_carbons/sq_C4S0_C5S2 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -606.73786739; eV | |||
| 31-Jul-2023 | /S_carbons/sq_C4S0_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.94918740; eV | |||
| 31-Jul-2023 | /S_carbons/sq_C4S0_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.18278177; eV |