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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Sep-2023 | /method_selection/UVVis azapent_w_uv_dichloromethane | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD; TD-FC | 6-311+G(D,P) | -592.3775367; Eh | |||
 | 18-Sep-2023 | /method_selection azapent_wb97xd | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-311+G(D,P) | -592.366720107; Eh | |||
 | 2-Oct-2023 | /functional_selection/energy_calc s1_energy_wb97xd_3b | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD; TD-FC | GEN | -1269.7441809; Eh | |||
 | 2-Oct-2023 | /functional_selection/energy_calc s0_energy_wb97xd_3j | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | GEN | -1462.4149511; Eh | |||
 | 2-Oct-2023 | /functional_selection/energy_calc s0_energy_wb97xd_3h | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | GEN | -1588.8084476; Eh | |||
 | 2-Oct-2023 | /functional_selection geo_opt_wb97xd_3a | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-311+G(D,P) | -1155.08070751; Eh | |||
 | 2-Oct-2023 | /functional_selection/energy_calc s1_energy_wb97xd_3a | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD; TD-FC | GEN | -1155.2101978; Eh | |||
 | 2-Oct-2023 | /functional_selection geo_opt_wb97xd_3b | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-311+G(D,P) | -1269.59997363; Eh | |||
 | 2-Oct-2023 | /functional_selection/energy_calc s1_energy_wb97xd_3f | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD; TD-FC | GEN | -1359.7370515; Eh | |||
 | 2-Oct-2023 | /functional_selection/energy_calc s1_energy_wb97xd_3h | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD; TD-FC | GEN | -1588.8084476; Eh |
Results 1-10 of 17 (Search time: 0.001 seconds).