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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_ch3f ch3f-oTs_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1034.90485688; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-c6h5_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -749.148186052; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-och2ch3_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -671.965390798; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-och3_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -632.633837174; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-nhcho_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -686.849332375; Eh | |||
 | 30-Sep-2020 | TD_SCN-NCMe-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.9064366; Eh | |||
 | 30-Sep-2020 | TD_NCMe-SCN-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.9184696; Eh | |||
 | 30-Sep-2020 | TD_NCMe-NCS-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.934529; Eh | |||
 | 30-Sep-2020 | TD_SCN-NCMe-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1834.9182052; Eh | |||
 | 30-Sep-2020 | TD_i8_NCS-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UCAM-B3LYP; TD-FC | 6-31+G(D) GENECP | -1702.2187178; Eh |
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- 748 Reaction mechanisms
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