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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | DIBipy_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -800.34416912; 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_H-_at_carbon_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1368.33841609; Eh | ||||
3-May-2023 | 6_Bipy_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -900.34441225; Eh | ||||
3-May-2023 | 10a_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -397.50320990; Eh | ||||
3-May-2023 | DIDMAP_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -687.72766105; Eh | ||||
3-May-2023 | 6_TMU_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -787.80298781; Eh | ||||
3-May-2023 | 3_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -687.95544251; Eh | ||||
3-May-2023 | 5_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -307.05281415; Eh |
Results 91-100 of 104 (Search time: 0.002 seconds).
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- 104 Carbocations
- 81 Amides
- 81 Dications
- 23 Cations
- 23 Ion affinities
- 23 pKa values
- 23 Pyridine functionalization