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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Jun-2024 | /Conformers_of_2_and_3/Orca 2_Open_4_UV | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP | -1295.00988402; Eh | ||||
7-Jun-2024 | /Conformers_of_2_and_3/Orca 2_Open_2_UV | Dietrich, Fabian | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP | -1295.00885877; Eh |
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- 161 Carbocations
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- 101 Amides
- 101 Dications
- 60 Cations
- 60 Ion affinities
- 60 pKa values
- 60 Pyridine functionalization
- 51 Fulgides
- 51 Lithium Ion Batteries
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