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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Jan-2026 | (Z)-8a- | Berga, Cristina | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | 6-31+G(D,P) | -699.012603512; Eh | |||
 | 20-Jan-2026 | (Z)-8a-Int | Berga, Cristina | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | 6-31+G(D,P) | -510.262685027; Eh | |||
 | 20-Jan-2026 | (Z)-8a-Prod | Berga, Cristina | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | 6-31+G(D,P) | -510.265573424; Eh | |||
 | 20-Jan-2026 | (Z)-8a-TS | Berga, Cristina | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UwB97XD | 6-31+G(D,P) | -510.236378060; Eh | |||
 | 20-Jan-2026 | (Z)-9a- | Berga, Cristina | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | 6-31+G(D,P) | -699.012732624; Eh | |||
 | 20-Jan-2026 | (Z)-9a-Int | Berga, Cristina | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | 6-31+G(D,P) | -510.261621470; Eh | |||
 | 20-Jan-2026 | (Z)-9a-Prod | Berga, Cristina | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | 6-31+G(D,P) | -510.293484330; Eh | |||
 | 20-Jan-2026 | (Z)-9a-TS | Berga, Cristina | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UwB97XD | 6-31+G(D,P) | -510.250550888; Eh | |||
 | 20-Jan-2026 | Z-8a+Cys· | Berga, Cristina | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | 6-31+G(D,P) | -1424.07087201; Eh | |||
 | 22-Apr-2024 | /Zn frq_fwd_frq_ts_5-5_Zn_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | 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_fwd_frq_ts_6-5-Fh_Zn_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 22-Apr-2024 | /Zn frq_fwd_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 frq_fwd_frq_ts_6-5-Gp_Zn_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 22-Apr-2024 | /Zn frq_fwd_frq_ts_6-5_Fp_Zn_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 22-Apr-2024 | /Zn frq_fwd_frq_ts_6-5_Gh_Zn_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 22-Apr-2024 | /Zn frq_fwd_frq_ts_66_Zn_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 22-Apr-2024 | /Zn frq_fwd_frq_ts_6_6_Zn_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 22-Apr-2024 | /Zn frq_rev_frq_ts_5-5_Zn_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 22-Apr-2024 | /Zn frq_rev_frq_ts_6-5-Fh-Zn-2_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - |