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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Jan-2024 | benzo_a_pyrene | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -767.14702439; Eh | |||
| 4-Jan-2024 | phenolate-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -305.99903443; Eh | |||
| 4-Jan-2024 | 1-buten-3-ium | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -155.83388124; Eh | |||
| 4-Jan-2024 | DMSO-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -552.19677554; Eh | |||
| 4-Jan-2024 | pentenone | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -269.79837192; Eh | |||
| 4-Jan-2024 | DIPy | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -553.33007576; Eh | |||
| 4-Jan-2024 | cyanide-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -92.48253454; Eh | |||
| 4-Jan-2024 | pentenone_opt+1e+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -269.52934519; Eh | |||
| 4-Jan-2024 | pentenone_opt+1e-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -269.78048018; Eh | |||
| 4-Jan-2024 | acetone_opt+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -192.57127450; Eh |
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- 2491 Atomic property
- 2491 Benchmark
- 2491 Dipole
- 2491 Electronic Population
- 2491 QTAIM
- 2491 Quadrupole
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Method
- 2491 RB3LYP