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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Apr-2024 | /FeS1 frq_rev_frq_ts_6-5-Gp-Fe_0_3 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /FeS1 frq_fwd_frq_ts_6_5FhFe_2_0_3 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /FeS1 frq_rev_frq_ts_6_5FhFe_2_0_3 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Neutral frq_rev_frq_ts_Fh_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Neutral frq_ts_Fp_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /FeS1 frq_rev_frq_ts_6-5-Gh-Fe_0_3 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /FeS1 frq_ts_6-5-Fp-Fe_0_3 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /FeS1 frq_fwd_frq_ts_5_5Fe_2_0_3 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Butadiene frq_Butadiene_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Zn frq_rev_frq_ts_6-5_Gh_Zn_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - |
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- 186 S12g-x PBEc
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