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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 | |||
 | 25-Dec-2023 | 37-TS12_1Ph_proAz-C2-ROT-TS | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Structure | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2271.85377162; Eh | |||
 | 7-Mar-2023 | TS_XI-XII | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Structure | UB3LYP | 6-31G(D,P) SDD GEN | -1365.26130788; Eh | |||
 | 25-Dec-2023 | 21-TS12_4Ph_proAz-Int-1_ScNC_2e6_bis-TS-3 | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Structure | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2271.85863980; Eh |
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