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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 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 | /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 |
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