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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Oct-2023 | /functional_selection/energy_calc s0_energy_m062x_3j | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | GEN | -1462.3428165; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_wb97xd_3f | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | GEN | -1359.7370515; 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_camb3lyp_3b | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | GEN | -1269.4716798; 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_camb3lyp_3a | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP; TD-FC | GEN | -1154.9466408; 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 s0_energy_camb3lyp_3h | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP | GEN | -1588.5313361; 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 | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_b3lyp_3f | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | -1360.2159832; Eh |
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- 10 RCAM-B3LYP
- 10 RM062X
- 10 RwB97XD