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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | 7_Bipy_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -801.35278228; Eh | ||||
24-Jul-2023 | DBUH+_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -461.62180516; Eh | ||||
24-Jul-2023 | DBU_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -461.12939917; Eh | ||||
24-Jul-2023 | Me3Si+_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -408.35697242; Eh | ||||
24-Jul-2023 | Me3SiF_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -508.38533483; Eh | ||||
24-Jul-2023 | Me3SiF_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -508.38045719; Eh | ||||
24-Jul-2023 | Me3SiH_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -409.24632905; Eh | ||||
24-Jul-2023 | Me3SiH_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -409.24848153; Eh | ||||
24-Jul-2023 | 4_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1367.59500100; Eh | ||||
24-Jul-2023 | 4_F-_at_carbon_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1467.40896334; Eh |
Results 81-90 of 104 (Search time: 0.002 seconds).
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Subject
- 104 Carbocations
- 104 Lewis acids
- 81 Amides
- 81 Dications
- 23 Cations
- 23 Ion affinities
- 23 pKa values
- 23 Pyridine functionalization