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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Nov-2023 | frq_Ru1pF_0_2 | 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 | - | ||||
7-Nov-2023 | frq_Ru1pF_0_4 | Mollfulleda, Rosa | ADF; 2019; 307 | Single point | S12g-x PBEc | TZ2P | - | ||||
18-Apr-2023 | frq_ts_IV-IIc2_BzCl2_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
18-Apr-2023 | frq_ts_I-IIb_BzCl2_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
18-Apr-2023 | frq_ts_II-IIIc2_0_1 | Mollfulleda, Rosa | 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 | - | ||||
18-Apr-2023 | ts_IV-IIc2_BzCl2_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
18-Apr-2023 | opt_int1a_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
18-Apr-2023 | ts2_III-IVb_BzCl2_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - |
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