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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Feb-2024 | ch3ph2-ch3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -422.395518890; Eh | |||
 | 26-Feb-2024 | ch3ph2-co-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -495.841284418; Eh | |||
 | 26-Feb-2024 | ch3ph2-h-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -383.087375544; Eh | |||
 | 26-Feb-2024 | ch3ph2-h2o-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | 6-311+G(D) | -458.672926902; Eh | |||
 | 26-Feb-2024 | ch3ph2-o-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -457.763747799; Eh | |||
 | 26-Feb-2024 | ch3ph2-s-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -780.894576618; Eh | |||
 | 26-Feb-2024 | ch3ph2-sime3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -791.822094621; Eh | |||
 | 26-Feb-2024 | ch3ph2_ch3_aupme3ch3 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* SDD GENECP | -1019.35534029; Eh | |||
 | 26-Feb-2024 | ch3ph3-br-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -396.236651377; Eh | |||
 | 26-Feb-2024 | ch3ph3-c6h5-ts_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -614.660208499; Eh | |||
 | 26-Feb-2024 | ch3ph3-hcooo-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -647.400553545; Eh | |||
 | 26-Feb-2024 | ch3ph3-OTf-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1344.68589409; Eh | |||
 | 26-Feb-2024 | ch3ph3-ph2-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -725.572836399; Eh | |||
 | 26-Feb-2024 | ch3ptme32_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* SDD GENECP | -1081.59077084; Eh | |||
 | 26-Feb-2024 | ch3ptme32_water | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* SDD GENECP | -1081.58535368; Eh | |||
 | 26-Feb-2024 | ch3ptph32_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* SDD GENECP | -2232.32496343; Eh | |||
 | 26-Feb-2024 | ch3ptph32_water | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* SDD GENECP | -2232.29291375; Eh | |||
 | 26-Feb-2024 | ch3rh_complex_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* SDD GENECP | -1253.52734567; Eh | |||
 | 26-Feb-2024 | ch3rh_complex_water | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* SDD GENECP | -1253.52430675; Eh | |||
 | 26-Feb-2024 | ch3s-_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -438.260304635; Eh |