Browsing by Subject Transition states
Showing results 1 to 20 of 7049
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Feb-2024 | aupme3ch3 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* SDD GENECP | -636.913050861; Eh | |||
 | 26-Feb-2024 | aupme3ch31 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* SDD GENECP | -636.913050861; Eh | |||
 | 26-Feb-2024 | aupme3ch3_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* SDD GENECP | -636.919856868; Eh | |||
 | 26-Feb-2024 | br-ch3-aupme3-ch3 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* SDD GENECP | -689.990949335; Eh | |||
 | 26-Feb-2024 | c5h5n_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -248.359010269; Eh | |||
 | 26-Feb-2024 | c5h5n_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -248.355343571; Eh | |||
 | 26-Feb-2024 | c6h4ome_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -346.306461040; Eh | |||
 | 26-Feb-2024 | c6h4ome_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -346.311563169; Eh | |||
 | 26-Feb-2024 | ch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -39.9517884004; Eh | |||
 | 26-Feb-2024 | ch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -39.9617739595; Eh | |||
 | 26-Feb-2024 | ch3aupme3ch3 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* SDD GENECP | -676.639354558; Eh | |||
 | 26-Feb-2024 | ch3aupme3ch3_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* SDD GENECP | -676.639098880; Eh | |||
 | 26-Feb-2024 | ch3br-ch3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -93.0563348341; Eh | |||
 | 26-Feb-2024 | ch3br-co-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -166.397471729; Eh | |||
 | 26-Feb-2024 | ch3br-h-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -53.7486570504; Eh | |||
 | 26-Feb-2024 | ch3br-o-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -128.513176512; Eh | |||
 | 26-Feb-2024 | ch3br-s-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -451.529046429; Eh | |||
 | 26-Feb-2024 | ch3br-sime3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -462.472455713; Eh | |||
 | 26-Feb-2024 | ch3c5h5n_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -288.127667452; Eh | |||
 | 26-Feb-2024 | ch3c5h5n_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -288.128799750; Eh |