Browsing by Author Martins, Frederico
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Apr-2023 | /hia HbOTf3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -2911.17416296; Eh | ||||
6-Apr-2023 | /hia Hbph3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -720.73472146; Eh | ||||
6-Apr-2023 | /hia Hbsh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1221.40695911; Eh | ||||
6-Apr-2023 | /hia hydride | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -0.64495021; Eh | ||||
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 | - | ||||
29-Mar-2023 | /Method_validation_structures opt_ClH2O_CrIII_porph_DMF_0_1 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | /Method_validation_structures opt_ClH2O_CrIII_porph_DMF_0_3 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
10-Apr-2024 | /NNLA_PES ltang_es_w_al | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -5142.01070964; Eh | ||||
10-Apr-2024 | /NNLA_PES ltang_es_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -4924.34955252; Eh | ||||
10-Apr-2024 | /NNLA_PES ltang_sp172_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVP | -4924.34551513; Eh | ||||
10-Apr-2024 | /NNLA_PES opt_148_w_al | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -5141.94494098; Eh | ||||
29-Mar-2023 | opt_Cl_Cr_monomer_DMF_-1_2 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | opt_Cl_Cr_monomer_DMF_-1_4 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | opt_Cl_Cr_monomer_DMF_0_1 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - |