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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Sep-2021 | /DCM/TS_DCM ch3ooh-br-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -204.195970933; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ooh-c6h5-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -422.637413185; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ooh-cf3-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -528.709804195; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ooh-cl-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -651.247343368; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ooh-cn-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -283.844793159; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ooh-f-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -290.878559793; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ooh-i-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -202.408883829; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ooh-nch33-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -365.399611664; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ooh-nh2-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -246.914739833; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ooh-nh3-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -247.439539389; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ooh-nhcho-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -360.326534434; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ooh-och2ch3-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -345.456954667; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ooh-och3-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -306.127687194; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ooh-oh-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -266.813510844; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ooh-ooh-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -341.980020867; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ooh-oTf-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1152.64020093; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ooh-oTs-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -1085.95216321; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ooh-sch2ch3-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -668.455941136; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ooh-sch3-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -629.128676474; Eh | ||||
30-Sep-2021 | /DCM/TS_DCM ch3ooh-seh-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2593.14934752; Eh |