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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Oct-2023 | opt_ic-feii_2_3_1247265_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | opt_ic-feii_2_5_1247266_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | opt_ic_0_1_2219687_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | opt_ic_2_3_2219327_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | opt_ic_2_5_2219328_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | 4. 2. 1 | TZ2P | - | ||||
18-Apr-2023 | opt_int1a_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Mar-2023 | opt_Mo_monomer_DMF_0_0 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
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 | - |