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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 3d_prep_s0 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -1492.06583736; Eh | ||||
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 | /geo_opt 3l_prep_s0 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -1666.66370097; Eh | ||||
2-Oct-2023 | /geo_opt 3m_prep_s0 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -1769.40251699; Eh | ||||
2-Oct-2023 | /geo_opt 3g_prep_s0 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -1476.27903273; Eh | ||||
2-Oct-2023 | /geo_opt 3h_prep_s0 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -1588.53059076; Eh | ||||
2-Oct-2023 | /geo_opt 3f_prep_s0 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -1359.50394928; 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_m062x_3h | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X; TD-FC | GEN | -1588.7175388; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s1_energy_m062x_3b | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X; TD-FC | GEN | -1269.6694015; Eh |
Results 1-10 of 34 (Search time: 0.002 seconds).