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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_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -381.44762595; Eh | ||||
3-May-2023 | 6_Bipy_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -900.40783829; Eh | ||||
3-May-2023 | 7_Py_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -554.79780919; Eh | ||||
3-May-2023 | 8_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -554.79325877; Eh | ||||
3-May-2023 | DIDMAP_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -687.74890676; Eh | ||||
3-May-2023 | C1_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -935.48771440; Eh | ||||
3-May-2023 | D1-TS_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -935.47590784; Eh | ||||
3-May-2023 | TMSF_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -508.38485059; Eh | ||||
3-May-2023 | DMAP_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -381.44884322; Eh | ||||
3-May-2023 | E1-TS_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -935.47669669; Eh |
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- 101 Amides
- 101 Carbocations
- 101 Dications
- 101 Lewis acids
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