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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 fwd_frq_ts_6-5-Gp-Fe_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /FeS2 fwd_frq_ts_6-6-Fe_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /FeS2 ts_5-5_Fe_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Neutral fwd_frq_ts_65Fh_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /FeS2 rev-frq-ts-6-5-Gp-Fe_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /FeS2 fwd_frq_ts_6-5-Fp-Fe_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /FeS2 ts_6-5-Fp_Fe_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Neutral ts_66_2 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /FeS1 opt_Fe5_0_3 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /FeS2 opt_Fe5_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - |
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- 209 S12g-x PBEc