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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Mar-2024 | chlorobutene+1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -615.95117654; Eh | |||
| 31-Mar-2024 | chlorobutane | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -617.24083398; Eh | |||
| 31-Mar-2024 | phenol | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -306.62677503; Eh | |||
| 31-Mar-2024 | (Toluene)K(NTMS2)2ZnCH2Ph+1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -4662.37365181; Eh | |||
| 31-Mar-2024 | chlorobutene+2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -615.70935650; Eh |
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- 2491 Atomic property
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Method
- 2491 RB3LYP