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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | DMAP_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -381.43662616; Eh | ||||
3-May-2023 | D1_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -935.51181090; 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 | ||||
24-Jul-2023 | 4_H-_at_carbon_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1368.27120993; Eh | ||||
24-Jul-2023 | Me3SiF_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -508.38533483; Eh | ||||
24-Jul-2023 | Me3SiH_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -409.24632905; Eh | ||||
24-Jul-2023 | DBUH+_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -461.62180516; Eh | ||||
3-May-2023 | 1_gas_phase_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1266.26398030; Eh | ||||
3-May-2023 | 6_DMAP_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -787.51502107; Eh |
Results 81-90 of 104 (Search time: 0.001 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