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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | butenone | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -230.60514076; 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 | acetone_opt+1e+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -192.31998905; Eh | |||
 | 4-Jan-2024 | acetone_opt+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -192.57127450; 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 | 1-buten-3-ium+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -156.09085607; 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 | acetone | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -192.63159710; Eh |
Results 81-89 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