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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 22-Apr-2024 | /Dianionic fwd_frq_ts_5-5_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
![]() | 22-Apr-2024 | /Neutral rev_frq_ts_66_1_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
![]() | 22-Apr-2024 | /Neutral rev_frq_ts_55_1_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
![]() | 22-Apr-2024 | /FeS2 ts_6-6-Fe_2_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
![]() | 29-Sep-2024 | frq_Ni-OH_-2_1_1327558_out | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
![]() | 29-Sep-2024 | frq_Ni-OH_-1_2_1327557_out | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - |
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