Search
Add filters:
Use filters to refine the search results.
Item hits:
| 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 | /main/UVVis azapent_mecn | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP; TD-FC | 6-311+G(D,P) | -592.5799853; Eh | |||
 | 18-Sep-2023 | /main/UVVis azapent_dcm | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP; TD-FC | 6-311+G(D,P) | -592.5782344; Eh | |||
 | 2-Oct-2023 | /functional_selection/energy_calc s1_energy_camb3lyp_3f | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | GEN | -1359.4778724; 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 s1_energy_m062x_3f | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X; TD-FC | GEN | -1359.6632485; Eh | |||
 | 2-Oct-2023 | /functional_selection/energy_calc s1_energy_b3lyp_3a | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP; TD-FC | GEN | -1155.6225495; Eh | |||
 | 2-Oct-2023 | /functional_selection/energy_calc s1_energy_camb3lyp_3j | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | GEN | -1462.0911888; Eh | |||
 | 2-Oct-2023 | /functional_selection/energy_calc s1_energy_camb3lyp_3h | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | GEN | -1588.5313361; 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 |
Results 11-20 of 33 (Search time: 0.001 seconds).