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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Apr-2024 | /FeS2 rev_frq_ts_5-5-Fe_2_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /FeS0 opt_c36_Fe6_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /FeS0 opt_c36_Fe5_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 8-May-2024 | rev_frq_ts_pOHbS2_-1_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 8-May-2024 | fwd_frq_ts_pOHbS2_-1_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 8-May-2024 | fwd_frq_ts_pOHbS_-1_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 8-May-2024 | rev_frq_ts_pOHbS_-1_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 8-May-2024 | ts_pOHbS2_-1_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 8-May-2024 | opt_rcOHbS_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 8-May-2024 | ts_pOHbS_-1_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - |
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