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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | triflate_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -959.99081983; Eh | ||||
3-May-2023 | 7_TMU_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -688.73433929; Eh | ||||
3-May-2023 | 6_Py_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -653.86158122; Eh | ||||
3-May-2023 | 7_Py_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -554.79780919; Eh | ||||
3-May-2023 | TMU_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -381.70559668; Eh | ||||
3-May-2023 | 8_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -554.79325877; Eh | ||||
3-May-2023 | TMSF_ex34_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -508.38483979; Eh | ||||
3-May-2023 | TMSH_ex34_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -409.24828470; Eh | ||||
3-May-2023 | TMSF_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -508.38485059; Eh | ||||
3-May-2023 | TMSH_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -409.24827287; Eh |
Results 21-30 of 104 (Search time: 0.001 seconds).
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- 104 Carbocations
- 104 Lewis acids
- 81 Amides
- 81 Dications
- 23 Cations
- 23 Ion affinities
- 23 pKa values
- 23 Pyridine functionalization
Program name
- 104 Orca