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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Mar-2023 | opt_Mo_monomer_DMF_0_2 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | opt_Mo_monomer_DMF_0_4 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | opt_Mo_monomer_DMF_2_0 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | opt_Mo_monomer_DMF_2_2 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
18-Apr-2023 | opt_nIb_BzCl2_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
18-Apr-2023 | opt_nIb_tBu_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
18-Apr-2023 | opt_nIIb_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
18-Apr-2023 | opt_nIIIa_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
18-Apr-2023 | opt_nIVb_BzCl2_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
18-Apr-2023 | opt_nIVb_tBu_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | opt_Os_monomer_DMF_0_0 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | opt_Os_monomer_DMF_0_2 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | opt_Os_monomer_DMF_0_4 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | opt_Os_monomer_DMF_2_0 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | opt_Os_monomer_DMF_2_2 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
7-Nov-2023 | opt_pFRu2_0_1 | Mollfulleda, Rosa | ADF; 2019; 307 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
7-Nov-2023 | opt_pFRuCl2_0_1 | Mollfulleda, Rosa | ADF; 2019; 307 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | opt_Rh_monomer_DMF_1_0 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | opt_Rh_monomer_DMF_1_2 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | opt_Rh_monomer_DMF_1_4 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - |