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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Feb-2024 | ch3h2o-i-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -127.734600141; Eh | |||
 | 26-Feb-2024 | ch3h2o-OTf-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1077.96987198; Eh | |||
 | 26-Feb-2024 | ch3h2o_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -116.154024308; Eh | |||
 | 26-Feb-2024 | ch3h2o_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -116.175383196; Eh | |||
 | 26-Feb-2024 | ch3hcooo-ch3-aupme3-ch3 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G* SDD GENECP | -941.151375530; Eh | |||
 | 26-Feb-2024 | ch3hcooo-ch3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -344.225750539; Eh | |||
 | 26-Feb-2024 | ch3hcooo-h-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -304.912726174; Eh | |||
 | 26-Feb-2024 | ch3hcooo-h2o-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -380.665860759; Eh | |||
 | 26-Feb-2024 | ch3hcooo-o-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -379.603523622; Eh | |||
 | 26-Feb-2024 | ch3hcooo-s-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -702.667897012; Eh | |||
 | 26-Feb-2024 | ch3hcooo-sime3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -713.643422080; Eh | |||
 | 26-Feb-2024 | ch3i-ch3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G* GENECP | -91.2675806051; Eh | |||
 | 9-Dec-2021 | ch3i-cl-ts_6311+Gd_acetonitrile | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -511.704863978; Eh | |||
 | 26-Feb-2024 | ch3i-co-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -164.617562374; Eh | |||
 | 26-Feb-2024 | ch3i-h-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -51.9575179070; Eh | |||
 | 9-Dec-2021 | ch3i-nacl-ts_6311+Gd_acetonitrile | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -673.927807327; Eh | |||
 | 26-Feb-2024 | ch3i-nch-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* GENECP | -144.757328238; Eh | |||
 | 26-Feb-2024 | ch3i-o-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -126.619893772; Eh | |||
 | 26-Feb-2024 | ch3i-s-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -449.716247513; Eh | |||
 | 26-Feb-2024 | ch3i-sime3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -460.690397241; Eh |