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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Apr-2024 | /FeS0 opt_c36_Fe5_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
20-Jun-2024 | rev_frq_ts_DUScO2_2_1_1249645_out | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
20-Jun-2024 | opt_protbk_3_1_10802864_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Sep-2024 | opt_Ni-OH_-2_3_1243055_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Sep-2024 | opt_Ni-OH_-1_2_1243051_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
29-Sep-2024 | opt_Ni-OH_-2_1_1243054_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - |
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