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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2023 | 4_deprot_Bu_alpha_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1367.07473183; Eh | ||||
24-Jul-2023 | 4_DHP-pos4_ylidene_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -553.49477387; Eh | ||||
3-May-2023 | 7_Bipy_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -801.29051186; Eh | ||||
3-May-2023 | DIPEA_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -370.26423409; Eh | ||||
3-May-2023 | 1_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1266.26398030; Eh | ||||
3-May-2023 | 7_TMU_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -688.67143423; Eh | ||||
3-May-2023 | 6_Py_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -653.79523581; Eh | ||||
3-May-2023 | Bipy_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -494.30682530; Eh | ||||
3-May-2023 | 8_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -554.72716319; Eh | ||||
3-May-2023 | 4_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -406.03306542; Eh |
Results 61-70 of 104 (Search time: 0.002 seconds).
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Subject
- 104 Carbocations
- 81 Amides
- 81 Dications
- 23 Cations
- 23 Ion affinities
- 23 pKa values
- 23 Pyridine functionalization