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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | DMAP_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -381.44884322; Eh | ||||
3-May-2023 | E1-TS_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -935.47669669; Eh | ||||
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_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -990.37855679; Eh | ||||
3-May-2023 | Ph2CBipy_open_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -990.32430274; Eh | ||||
3-May-2023 | A1_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -1510.41197917; Eh | ||||
3-May-2023 | 1_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -1263.64759224; Eh | ||||
3-May-2023 | Ph2CBipy_chelated_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -994.27471359; Eh |
Results 41-50 of 216 (Search time: 0.001 seconds).
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Subject
- 216 Dications
- 216 Lewis acids
- 210 Carbocations
- 6 Carbodications
- 6 Cations
- 6 Organic chemistry
Calculation type
Method
- 109 DLPNO-CCSD(T)
- 101 DFT