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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 3h_prep_t1 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311+G(D,P) | -1588.49692625; Eh | |||
![]() | 2-Oct-2023 | /geo_opt 3g_prep_t1 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311+G(D,P) | -1476.24558390; 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 3f_core_t1 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311+G(D,P) | -666.403807142; 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 geo_opt_camb3lyp_3f | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP | 6-311+G(D,P) | -1359.31316685; Eh | |||
![]() | 2-Oct-2023 | /functional_selection geo_opt_b3lyp_3a | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -1155.48859538; Eh | |||
![]() | 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 |
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- 5 RwB97XD