Browsing by Author Santha Bhaskaran, Athul
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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_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /FeS2 rev-frq-ts-6-5-Fh-Fe_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /FeS2 rev-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 rev-frq-ts-6-5-Gh-Fe_0_5 | 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 rev-frq-ts-6-6-Fe_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 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 | /FeS2 rev_frq_ts_6-5-Fh-Fe_2_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /FeS2 rev_frq_ts_6-5-Fp-Fe_2_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /FeS2 rev_frq_ts_6-5-Gh-Fe_2_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /FeS2 rev_frq_ts_6-5-Gp-Fe_2_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /FeS2 rev_frq_ts_6-6-Fe_2_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /FeS2 ts_5-5-Fe_2_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 | /FeS2 ts_6-5-Fh-Fe_2_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /FeS2 ts_6-5-Fh_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_2_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 | /FeS2 ts_6-5-Gh-Fe_2_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /FeS2 ts_6-5-Gh_Fe_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - |