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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | Py_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -247.74829303; Eh | ||||
3-May-2023 | Ph2CBipy_chelated_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -994.27471359; Eh | ||||
3-May-2023 | 1_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1266.33639039; Eh | ||||
3-May-2023 | A1_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1514.08992566; Eh | ||||
3-May-2023 | DIPy_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -554.00056671; Eh | ||||
3-May-2023 | Py_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -247.74752514; Eh | ||||
3-May-2023 | TMSH_gas_ex34_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -409.24631172; Eh | ||||
3-May-2023 | triflate_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -959.99081983; Eh |
Results 21-30 of 101 (Search time: 0.001 seconds).