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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_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 | - | ||||
7-Nov-2023 | frq_sp_Ru1_0_2 | Mollfulleda, Rosa | ADF; 2019; 307 | Single point | S12g-x PBEc | TZ2P | - | ||||
7-Nov-2023 | frq_sp_Ru1_0_4 | Mollfulleda, Rosa | ADF; 2019; 307 | Single point | S12g-x PBEc | TZ2P | - | ||||
20-Oct-2023 | frq_styrene_0_1_2220297_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | frq_styreneO_0_1_1246822_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | frq_t-stilbene_0_1_2220299_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | frq_t-stilbeneO_0_1_2220300_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | frq_thio_0_1_2219978_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | frq_thioO_0_1_2220298_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | frq_ts-sc-CH_2_5_2219273_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | ||||
18-Apr-2023 | frq_ts1_III-IVa_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
18-Apr-2023 | frq_ts2_III-IVa_tBu_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
18-Apr-2023 | frq_ts2_III-IVb_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 | - |