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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Feb-2025 | kelly-2-2w-NaClO4-ox_1_2 | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization | - | - | -5990.13953331383527; Eh | |||
 | 26-Feb-2025 | kelly-2-2w-MgClO4-ox_1_2 | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization | - | - | -7588.21007710005142; Eh | |||
 | 26-Feb-2025 | kelly-2-2w-MgClO4_0_1 | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization | - | - | -7586.89206078666757; Eh | |||
 | 29-Nov-2024 | /fig_s2 fig_s2_ts_s3 | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ CC-PVTZ | -2537.743335; Eh | |||
 | 23-Apr-2025 | opt_m1FRuCl2_0_1 | Mollfulleda, Rosa | ADF; 2019; 307 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 23-Apr-2025 | sp_Ru1mFlt05_0_2 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
| 23-Apr-2025 | opt_Ru1m1F_0_2 | Mollfulleda, Rosa | ADF; 2019; 307 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 23-Apr-2025 | opt_mFRu2_0_1 | Mollfulleda, Rosa | ADF; 2019; 307 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 26-Feb-2025 | kelly-1-2w_0_1 | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | - | - | -3263.81216388945177; Eh | |||
 | 29-Nov-2024 | /table_s4 PMMPPS | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ CC-PVTZ | -3459.931725; Eh |
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Date issued
- 12 2023