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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | TMS_cation_ex34_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -408.43735130; Eh | ||||
3-May-2023 | D1-TS_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -935.47590784; Eh | ||||
3-May-2023 | E1-TS_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -935.47669669; Eh | ||||
3-May-2023 | C2-TS_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -935.47498868; Eh | ||||
3-May-2023 | C1-TS_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -935.46367846; Eh | ||||
3-May-2023 | A1_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1514.08992566; Eh | ||||
3-May-2023 | BCF-hydride_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -2204.67590896; Eh | ||||
3-May-2023 | 7_OTf_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1267.14778512; Eh | ||||
3-May-2023 | TMS_cation_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -408.43726258; Eh | ||||
3-May-2023 | B2-TS_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1760.62307119; Eh |
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- 11 Lewis acids
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- 11 Orca