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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_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 | Li-pentenone+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -277.28350834; Eh | |||
 | 4-Jan-2024 | Li-pentenone | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -277.14402122; Eh | |||
 | 4-Jan-2024 | isoquinoline-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -400.47709797; Eh | |||
 | 4-Jan-2024 | isoquinoline-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -399.96943963; 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 | isoquinoline | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -400.76565217; Eh | |||
 | 4-Jan-2024 | DMSO-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -551.53944073; Eh |
Results 61-70 of 89 (Search time: 0.001 seconds).
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Subject
- 86 Acidity
- 86 Basicity
- 86 Concept
- 86 HSAB
- 86 Lewis acids
- 86 Lewis bases
- 84 Reactivity
- 2 DFT
Program name
- 89 Orca
Calculation type
- 89 Single point