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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | Ph2CBipy_open_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -994.20800808; Eh | ||||
3-May-2023 | 7_TMU_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -688.73433929; Eh | ||||
3-May-2023 | 6_Py_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -653.86158122; Eh | ||||
3-May-2023 | TMU_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -381.70559668; Eh | ||||
3-May-2023 | TMSH_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -409.24827287; Eh | ||||
3-May-2023 | DIBipy_gas_phase_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -800.34416912; Eh | ||||
3-May-2023 | B1_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1760.63105052; Eh | ||||
3-May-2023 | A3_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -801.74778930; Eh | ||||
3-May-2023 | triflate_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -960.07234230; Eh | ||||
3-May-2023 | DIBipy_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -800.58871884; Eh |
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