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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/adducts_water/add_sch2ch3 ch3sch2ch3-och3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -632.661201234; Eh | |||
 | 30-Sep-2021 | /Water/adducts_water/add_ch3sch3 ch3sch3-oTs_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1373.19633501; Eh | |||
 | 30-Sep-2021 | /Water/adducts_water/add_ch3sch3 ch3sch3-sch2ch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -955.649870096; Eh | |||
 | 30-Sep-2021 | /Water/adducts_water/add_sch2ch3 ch3sch2ch3-oh_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -593.360439179; Eh | |||
 | 30-Sep-2021 | /Water/adducts_water/add_sch2ch3 ch3sch2ch3-f_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -617.417698883; Eh | |||
 | 30-Sep-2021 | /Water/adducts_water/add_sch2ch3 ch3sch2ch3-cn_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -610.379227405; Eh | |||
 | 30-Sep-2021 | /Water/adducts_water/add_sch2ch3 ch3sch2ch3-nhcho_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | - | |||
 | 30-Sep-2021 | /Water/adducts_water/add_ch3cn ch3cn-och2ch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -287.402536250; Eh | |||
 | 30-Sep-2021 | /Water/adducts_water/add_ch3cn ch3cn-oTs_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1027.93441126; Eh | |||
 | 30-Sep-2021 | /Water/adducts_water/add_ch3cn ch3cn-br_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* GENECP | -146.150107759; Eh |
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