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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Oct-2023 | /geo_opt 3a_core_t1 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311+G(D,P) | -461.913665695; Eh | ||||
2-Oct-2023 | /geo_opt 3a_core_s0 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -461.951161541; Eh | ||||
2-Oct-2023 | /geo_opt 3b_prep_s0 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -1269.52351417; Eh | ||||
2-Oct-2023 | /geo_opt 3e_core_s0 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -554.191020033; 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_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_wb97xd_3a | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD; TD-FC | GEN | -1155.2101978; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s1_energy_m062x_3j | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X; TD-FC | GEN | -1462.3428165; Eh | ||||
2-Oct-2023 | /functional_selection geo_opt_camb3lyp_3h | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP | 6-311+G(D,P) | -1588.33735366; Eh | ||||
2-Oct-2023 | /functional_selection geo_opt_camb3lyp_3j | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP | 6-311+G(D,P) | -1461.91773679; Eh |
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