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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/adducts_DCM/add_ch3c6h5 ch3c6h5-och3_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -386.883497540; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-oh_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -347.573568198; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-sch2ch3_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -749.227949790; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-sch3_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -709.900109325; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-sh_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -670.591320151; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-Ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1166.75453238; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3c6h5 ch3f-c6h5_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -371.546594925; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3cf3 ch3cf3-c6h5_6311+Gd_ch2cl2sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -609.444324889; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3cf3 ch3cf3-cn_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -470.677705079; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3cf3 ch3cf3-nhcho_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | 6-311+G(D) | -547.145731225; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3cf3 ch3cf3-nhcho_6311+Gd_ch2cl2sp | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D) | -547.145441504; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3cf3 ch3cf3-och2ch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -532.263753547; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3cf3 ch3cf3-och3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -492.932311028; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3cf3 ch3cf3-sch2ch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -855.275826047; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3cf3 ch3cf3-sch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -815.948262029; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3cf3 ch3cf3-Ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1272.80224372; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3cf3 ch3cf3_br_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* GENECP | -391.036434966; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3cf3 ch3cf3_cf3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | - | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3cf3 ch3cf3_cl_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -838.093577637; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3cf3 ch3cf3_f_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -477.710062052; Eh |