Browsing by Subject Ligand effects
Showing results 41 to 60 of 164
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Mar-2023 | frq_Mo_monomer_DMF_0_2 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | frq_Mo_monomer_DMF_0_4 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | frq_Mo_monomer_DMF_2_0 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | frq_Mo_monomer_DMF_2_2 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | frq_Ni_monomer_DMF_0_0 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | frq_Os_monomer_DMF_0_0 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | frq_Os_monomer_DMF_0_2 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | frq_Os_monomer_DMF_0_4 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | frq_Os_monomer_DMF_2_0 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | frq_Os_monomer_DMF_2_2 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | frq_Rh_monomer_DMF_1_0 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | frq_Rh_monomer_DMF_1_2 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | frq_Rh_monomer_DMF_1_4 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | /Method_validation_structures opt_Cl2_MoIV_porph_DMF_0_0 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | /Method_validation_structures opt_Cl2_MoIV_porph_DMF_0_2 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | /Method_validation_structures opt_Cl2_OsIV_porph_DMF_0_0 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | /Method_validation_structures opt_Cl2_OsIV_porph_DMF_0_2 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | /Method_validation_structures opt_Cl_Rh_porph_DMF_0_0 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | /Method_validation_structures opt_Cl_Rh_porph_DMF_0_2 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | /Method_validation_structures opt_Cl_Rh_porph_DMF_0_4 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - |