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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 3j_prep_t1 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311+G(D,P) | -1462.13988204; Eh | |||
![]() | 2-Oct-2023 | /geo_opt 3k_prep_s0 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -1576.68702100; 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 3d_prep_t1 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311+G(D,P) | -1492.03075471; Eh | |||
![]() | 2-Oct-2023 | /geo_opt 3e_prep_t1 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311+G(D,P) | -1247.21754777; Eh | |||
![]() | 2-Oct-2023 | /geo_opt 3f_core_s0 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -666.442374003; Eh | |||
![]() | 2-Oct-2023 | /geo_opt 3e_prep_s0 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -1247.25240662; Eh | |||
![]() | 2-Oct-2023 | /functional_selection/energy_calc s0_energy_wb97xd_3a | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | GEN | -1155.2101978; Eh | |||
![]() | 2-Oct-2023 | /functional_selection/energy_calc s0_energy_camb3lyp_3f | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP | GEN | -1359.4778724; Eh | |||
![]() | 2-Oct-2023 | /functional_selection/energy_calc s0_energy_camb3lyp_3j | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RCAM-B3LYP | GEN | -1462.0911888; Eh |
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