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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | B3_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -800.58960271; Eh | ||||
3-May-2023 | Ph2CBipy_open_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -994.20800808; Eh | ||||
3-May-2023 | 6_DMAP_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -787.57717767; Eh | ||||
3-May-2023 | 7_DMAP_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -688.51142910; Eh | ||||
3-May-2023 | DMAP_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -381.44762595; 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 | triflate_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -960.07234230; Eh | ||||
3-May-2023 | 13b_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -839.85186942; Eh | ||||
3-May-2023 | BTFFH_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -560.65017574; Eh | ||||
3-May-2023 | TMU_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -381.70683877; Eh |
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- 101 Carbocations
- 101 Dications
- 101 Lewis acids