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| 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 | /Neutral rev_frq_ts_66_1_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 22-Apr-2024 | /Neutral rev_frq_ts_55_1_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 22-Apr-2024 | /FeS2 ts_6-6-Fe_2_0_5 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 5-Jul-2024 | 05_Rh_X_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RM06L | CC-PVTZ GEN | -3442.4835115; Eh | |||
 | 23-Nov-2024 | /N2Py2Pz frq_feiv-oh_3_3 | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | |||
 | 26-Nov-2024 | /fig_s7/spe fig_s7_int_5_aq_3_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2894.8091815; Eh | |||
| 26-Nov-2024 | /fig_s7/spe fig_s7_ts_5_aq_3_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2894.7740342; Eh | |||
| 26-Nov-2024 | /fig_s7/spe fig_s7_ts_4_aq_3_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2894.7325967; Eh | |||
 | 5-Jul-2024 | 03_XII_opt_freq | Artigas, Albert | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3442.12648421; Eh |
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Date issued
- 12 2023