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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | DIPy_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -553.75458891; Eh | ||||
3-May-2023 | Py_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -247.74043487; Eh | ||||
3-May-2023 | A2-TS_optts_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization TS | DFT | - | -801.73316872; Eh | ||||
3-May-2023 | 12_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1313.39756999; Eh | ||||
3-May-2023 | B3_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -800.58960271; Eh | ||||
3-May-2023 | 6_OTf_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1366.17196147; 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_Bipy_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -801.35278228; Eh | ||||
3-May-2023 | DIBipy_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -800.56759180; Eh | ||||
3-May-2023 | A3-TS_optts_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1514.09069020; Eh |
Results 61-70 of 101 (Search time: 0.001 seconds).
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- 101 Carbocations
- 101 Dications
- 101 Lewis acids