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Collection hits:
| Collection Name |
|---|
| c70_diyne |
| The_Thioetherification_reaction |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Apr-2023 | Ru(II)MeTPEN | Ahsan, Faiza | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 28-Apr-2023 | Ru(II)BnTPEN | Ahsan, Faiza | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 18-Apr-2023 | ts2_III-IVb_BzCl2_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 18-Apr-2023 | frq_opt_nIb_BzCl2_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 18-Apr-2023 | frq_ts_I-IIc2_tBu_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 18-Apr-2023 | ts2_III-IVa_tBu_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 18-Apr-2023 | frq_ts_IV-IIa_tBu_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 18-Apr-2023 | frq_opt_int1a_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - |
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Date issued
- 12 2023