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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-1-2w-NaClO4_0_1 | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | - | - | -4185.87764265540318; Eh | |||
 | 26-Feb-2025 | kelly-1-2w-MgClO4_0_1 | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization | - | - | -4985.14791651199630; Eh | |||
 | 26-Feb-2025 | kelly-1-2w-ox_1_2 | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization | - | - | -3263.63371751415434; Eh | |||
 | 9-Jun-2025 | vii5_7MeOct_Cl | López-Coll, Ricard | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | VSTO-6G | -1.15571486865; Eh | |||
 | 23-Apr-2025 | opt_Ru1pMe_0_2 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 23-Apr-2025 | opt_Ru1pMe_0_4 | Mollfulleda, Rosa | ADF; 2019; 307 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 12-Mar-2026 | TSIA_wB97MV | Borowski, Tomasz | Orca; 6.1.0; RELEASE | Single point | DFT | def2-TZVP; CPCM(water) | -5133.25200687939832; Eh | |||
 | 12-Mar-2026 | TSIB_wB97MV | Borowski, Tomasz | Orca; 6.1.0; RELEASE | Single point | DFT | def2-TZVP; CPCM(water) | -5133.24444340927585; Eh | |||
 | 26-Feb-2025 | kelly-1-2w-MgClO4-ox_1_2 | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization | - | - | -4984.96996034598124; Eh | |||
 | 26-Feb-2025 | kelly-0-2w_0_1 | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | - | - | -2421.15759052786416; Eh |
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- 12 2023