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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Sep-2023 | fecl2-H2eta1_vacuum | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | UB3LYP | 6-31+G* SDD GENECP | -1045.23427025; Eh | |||
 | 13-Sep-2023 | cunh33-H2eta1_vacuum | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | UB3LYP | 6-31+G* SDD GENECP | -367.653479072; Eh | |||
 | 13-Sep-2023 | cunh33-H2eta1_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+G* SDD GENECP | -367.972159627; Eh | |||
 | 13-Sep-2023 | fecl2-H2eta1_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+G* SDD GENECP | -1045.39428888; Eh |
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