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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 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 geo_opt_b3lyp_3j | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -1462.77698922; Eh | ||||
2-Oct-2023 | /geo_opt 3f_prep_t1 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311+G(D,P) | -1359.46867584; Eh | ||||
2-Oct-2023 | /geo_opt 3l_prep_t1 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311+G(D,P) | -1666.62955335; Eh | ||||
2-Oct-2023 | /geo_opt 3b_prep_t1 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311+G(D,P) | -1269.49258896; Eh | ||||
2-Oct-2023 | /geo_opt 3i_prep_s0 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -1875.60924117; 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 3j_prep_s0 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -1462.17367844; Eh | ||||
2-Oct-2023 | /geo_opt 3a_prep_s0 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -1155.01200112; 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 |
Results 1-10 of 98 (Search time: 0.002 seconds).