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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 fwd_frq_ts_65Gp_Fe_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /FeS0 fwd_frq_ts_65Fp-Fe_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Dianionic frq_ts_6-5-Gh_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Zn frq_rev_frq_ts_6_6_Zn_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Zn frq_ts_5-5_Zn_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /FeS0 opt_66Fe_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Zn frq_fwd_frq_ts_6-5-Fh-Zn-2_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Zn frq_rev_frq_ts_6-5-Fp_Zn_2_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Zn fwd_frq_ts_6-5-Fh_Zn_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Zn rev_frq_ts_6-5Gh_Zn_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - |
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Date issued
- 12 2023