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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_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 | - | ||||
7-Nov-2023 | frq_pFRu2_0_1 | Mollfulleda, Rosa | ADF; 2019; 307 | Single point | S12g-x PBEc | TZ2P | - | ||||
7-Nov-2023 | frq_pFRuCl2_0_1 | Mollfulleda, Rosa | ADF; 2019; 307 | Single point | S12g-x PBEc | TZ2P | - | ||||
8-May-2024 | frq_rcOHbS_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
8-May-2024 | frq_rev_frq_ts_pOHbS2_-1_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
8-May-2024 | frq_rev_frq_ts_pOHbS_-1_1 | Mollfulleda, Rosa | 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 | - | ||||
7-Nov-2023 | frq_Ru1pF_0_2 | Mollfulleda, Rosa | ADF; 2019; 307 | Single point | S12g-x PBEc | TZ2P | - | ||||
7-Nov-2023 | frq_Ru1pF_0_4 | Mollfulleda, Rosa | ADF; 2019; 307 | Single point | S12g-x PBEc | TZ2P | - | ||||
20-Oct-2023 | frq_sc_0_1_2219918_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | frq_sc_2_1_2219619_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | frq_sc_2_3_2219620_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | frq_sc_2_5_2219621_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | ||||
7-Nov-2023 | frq_sp_pF_0_1 | Mollfulleda, Rosa | ADF; 2019; 307 | Single point | S12g-x PBEc | TZ2P | - |