Browsing by Title
Showing results 1247 to 1266 of 4467
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Apr-2024 | /Dianionic fwd_frq_ts_5-5_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Dianionic fwd_frq_ts_6-5-Fh_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Dianionic fwd_frq_ts_6-5-Fp_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Dianionic opt_66_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Dianionic opt_Dianionic_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Dianionic rev_frq_ts-6-5-Fh_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Dianionic rev_frq_ts_-5-5_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Dianionic rev_frq_ts_5-5-2_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Dianionic rev_frq_ts_6-5-Fp_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Dianionic rev_frq_ts_6-5-Gh_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Dianionic rev_frq_ts_6-5-Gp_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Dianionic rev_frq_ts_6-6_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Dianionic ts_5-5-2_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Dianionic ts_5_5_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Dianionic ts_6-5-Fh_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Dianionic ts_6-5-Fp_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Dianionic ts_6_5-Gh_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Dianionic ts_6_5-Gp_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
22-Apr-2024 | /Dianionic ts_TS_6-6_-2_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /dicobalt diCo_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - |