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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 3b_core_t1 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311+G(D,P) | -576.429145323; 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 3i_prep_t1 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311+G(D,P) | -1875.57519051; Eh | ||||
2-Oct-2023 | /geo_opt 3m_prep_t1 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311+G(D,P) | -1769.36892234; 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 3d_core_t1 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311+G(D,P) | -798.966327834; Eh | ||||
2-Oct-2023 | /geo_opt 3e_core_t1 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311+G(D,P) | -554.152976135; Eh | ||||
2-Oct-2023 | /geo_opt 3a_prep_t1 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311+G(D,P) | -1154.97737687; 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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