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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Sep-2021 | /Water/TS_water ch3i-i-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -62.8727423194; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3sch2ch3-seh-ts_6311+Gd_ch2cl2_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2919.63383011; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3seh-nh2-ts_6311+Gd_ch2cl2_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2498.09321038; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3seh-Ts-ts_6311+Gd_ch2cl2_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -3337.14552809; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3ooh-seh-ts_6311+Gd_ch2cl2_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2593.17251904; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3c6h5-seh-ts_6311+Gd_ch2cl2_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2673.80573091; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3hcooo-seh-ts_6311+Gd_ch2cl2_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2706.55558158; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3nch33-seh-ts_6311+Gd_ch2cl2_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2616.56769088; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3nhcho-seh-ts_6311+Gd_ch2cl2_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2611.51128161; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3cf3-seh-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2779.88183786; Eh |
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