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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | benzo-a-pyrene-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -766.91415829; 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 | enfumafungine_R-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP; def2-TZVPP/C | -2304.43074634; Eh | |||
| 4-Jan-2024 | enfumafungine_R-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP; def2-TZVPP/C | -2304.92609375; Eh | |||
| 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 | enfumafungine_R | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP; def2-TZVPP/C | -2305.20728534; Eh | |||
| 4-Jan-2024 | enfumafungine_S | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP; def2-TZVPP/C | -2305.20739448; Eh | |||
| 4-Jan-2024 | benzo-a-pyrene-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -766.51351417; Eh | |||
| 4-Jan-2024 | benzo_a_pyrene | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -767.14702439; Eh |
Results 41-50 of 86 (Search time: 0.002 seconds).
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- 86 Basicity
- 86 Concept
- 86 HSAB
- 86 Lewis bases
- 84 Reactivity
- 2 DFT