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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | 7_DMAP_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -688.44848024; Eh | ||||
3-May-2023 | BCF-hydride_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -2204.67590896; Eh | ||||
3-May-2023 | BCF_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -2203.96440846; Eh | ||||
3-May-2023 | 6_OTf_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1366.18077487; Eh | ||||
3-May-2023 | 7_OTf_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1267.14778512; Eh | ||||
3-May-2023 | 4_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -406.10575857; Eh | ||||
3-May-2023 | Bipy_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -494.31606591; Eh | ||||
3-May-2023 | DIBipy-chelation-TS_MeCN_optts | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization TS | DFT | - | -800.57989214; Eh | ||||
3-May-2023 | TMS_cation_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -408.35692919; Eh | ||||
3-May-2023 | Ph2CBipy_open_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -994.20800808; Eh |
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- 101 Carbocations
- 101 Dications
- 101 Lewis acids
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