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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Apr-2021 | TS_RL1_freq | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2SVP | -10672.0531962; Eh | |||
 | 12-Apr-2021 | TS_LL1_freq | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2SVP | -11056.6895516; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3f ch3f-ncch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-311+G(D) | -314.332436355; Eh | |||
| 30-Sep-2021 | /Water/adducts_water/add_ch3nch33 ch3nch33-nch33_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-311+G(D) | -388.860783977; Eh | |||
| 30-Sep-2021 | /Water/adducts_water/add_ch3cn ch3cn-nch33_6311+Gd-1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-311+G(D) | -307.331640764; Eh | |||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nch33 ch3nch33-nch33_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-311+G(D) | -388.868816179; Eh | |||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3cl ch3cl-ncch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-311+G(D) | -674.687581147; Eh | |||
| 30-Sep-2021 | /Water/adducts_water/add_ch3cn ch3cn-nch33_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-311+G(D) | -307.140907243; Eh | |||
| 30-Sep-2021 | /Water/adducts_water/add_ch3nch33 ch3nch33-c6h5_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-311+G(D) | -446.071535538; Eh | |||
| 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nch33 ch3nch33-c6h5_6311+Gd_ch2cl2_1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-311+G(D) | -446.076220060; Eh |
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