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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Jan-2024 | enfumafungine_S-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP; def2-TZVPP/C | -2304.42786718; Eh | ||||
4-Jan-2024 | oxazinoisoindolium+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -628.66408605; Eh | ||||
4-Jan-2024 | 1-buten-3-ium+2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -156.05360268; Eh | ||||
4-Jan-2024 | pentenone+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -269.76255427; Eh | ||||
4-Jan-2024 | DIPy+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -553.64558947; Eh | ||||
4-Jan-2024 | butenone+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -230.57615812; Eh | ||||
4-Jan-2024 | acetone+2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -192.32272730; Eh | ||||
4-Jan-2024 | acetone | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -192.63159710; Eh | ||||
4-Jan-2024 | cyanide-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -91.90656062; Eh | ||||
4-Jan-2024 | Me-3-oxobutanoate+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -419.91034283; 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