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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | 6_DMAP_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -787.51502107; Eh | ||||
3-May-2023 | DIDMAP_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -687.50283131; Eh | ||||
3-May-2023 | Bipy_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -494.30682530; Eh | ||||
3-May-2023 | 7_DMAP_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -688.44848024; Eh | ||||
3-May-2023 | 6_OTf_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1366.18077487; Eh | ||||
3-May-2023 | 4_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -406.10575857; Eh | ||||
3-May-2023 | DMAP_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -381.44884322; Eh | ||||
3-May-2023 | Py_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -247.74829303; 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 | 1_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1266.26398030; Eh |
Results 11-20 of 81 (Search time: 0.001 seconds).
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- 81 Amides
- 81 Carbocations
- 81 Dications
- 81 Lewis acids
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- 81 DFT