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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 geo_opt_m062x_3j | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -1462.17367844; Eh | ||||
2-Oct-2023 | /geo_opt 3c_prep_s0 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -1288.95433482; 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 | /functional_selection/energy_calc s1_energy_m062x_3j | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X; TD-FC | GEN | -1462.3428165; Eh | ||||
2-Oct-2023 | /geo_opt 3d_prep_s0 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -1492.06583736; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s0_energy_m062x_3f | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | GEN | -1359.6632485; 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 | ||||
30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_m06 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RM062X | DEF2TZVPP | -8979.53150131; Eh | ||||
30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_OH V6-OH_m06 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RM062X | DEF2TZVPP | -7636.39142316; Eh | ||||
2-Oct-2023 | /functional_selection/energy_calc s1_energy_m062x_3h | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X; TD-FC | GEN | -1588.7175388; Eh |
Results 991-1000 of 1082 (Search time: 0.002 seconds).