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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 | acetone+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -192.55149893; 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 | butenone | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -230.60514076; 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 | Me-3-oxobutanoate+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -419.91034283; Eh | ||||
4-Jan-2024 | Li-pentenone+2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -277.25662024; 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 | Me-3-oxobutanoate | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -419.97456800; Eh |
Results 41-50 of 86 (Search time: 0.001 seconds).
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- 86 Acidity
- 86 Basicity
- 86 Concept
- 86 HSAB
- 86 Lewis acids
- 84 Reactivity
- 2 DFT