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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Feb-2024 | NEt3 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -292.436234429; Eh | |||
 | 27-Feb-2024 | NEt3 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -292.436234429; Eh | |||
 | 22-Apr-2024 | /Neutral frq__4+3__0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Neutral frq_fwd_frq_ts_55_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Neutral frq_fwd_frq_ts_66_1_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Neutral frq_fwd_frq_ts_66_2_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Neutral frq_fwd_frq_ts_Fh_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Neutral frq_fwd_frq_ts_Fp_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Neutral frq_fwd_frq_ts_Gh_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Neutral frq_fwd_frq_ts_Gp_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Neutral frq_Neutral_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Neutral frq_rev_frq_ts_55-2d_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Neutral frq_rev_frq_ts_55_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Neutral frq_rev_frq_ts_66_1_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Neutral frq_rev_frq_ts_66_2_0_1 | 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_rev_frq_ts_Fp_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Neutral frq_rev_frq_ts_Gh_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Neutral frq_rev_frq_ts_Gp_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 22-Apr-2024 | /Neutral frq_ts_55_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - |