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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Jan-2024 | cyanide | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -92.61396234; Eh | |||
| 4-Jan-2024 | enfumafungine_S-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP; def2-TZVPP/C | -2304.92386051; Eh | |||
| 4-Jan-2024 | acetone_opt+1e-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -192.59770748; Eh | |||
| 4-Jan-2024 | oxazinoisoindolium | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -628.48280856; Eh | |||
| 4-Jan-2024 | pentenone+2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -269.50364849; Eh | |||
| 4-Jan-2024 | pyridine-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -247.24411183; Eh | |||
| 4-Jan-2024 | acetone+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -192.55149893; Eh | |||
| 4-Jan-2024 | phenolate | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -306.04881751; Eh | |||
| 4-Jan-2024 | pyridine | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -247.57217756; Eh | |||
| 4-Jan-2024 | DMSO | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -552.50369240; Eh |
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Subject
- 2491 Atomic property
- 2491 Benchmark
- 2491 Dipole
- 2491 Electronic Population
- 2491 QTAIM
- 2491 Quadrupole
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Method
- 2491 RB3LYP