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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Oct-2021 | /dicopper diCu_Ealt_sym_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /dicopper diCu_Dalt_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /dicopper diCu_Dalt_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /dicopper diCu_F_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /dicopper diCu_F_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /dicopper diCu_E_asym_frq | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
29-May-2024 | /long-FOMe-X-OMe frq_ts_FOMe-ipso-OF-pA_1_2_1285895_out | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
29-May-2024 | /long-FOMe-X-OMe frq_rev_frq_ts_FOMe-ipso-FG-pA_1_2_1283710_out | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
29-May-2024 | /long-FOMe-X-OMe frq_fwd_frq_ts_FOMe-ipso-FG-pA_1_2_1284188_out | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
29-May-2024 | /long-FOMe-X-F frq_rev_frq_ts_FOMe-ipso-OF-pA_1_2_1286216_out | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - |
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