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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | 1_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1266.33639039; Eh | ||||
3-May-2023 | A1_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1514.08992566; Eh | ||||
3-May-2023 | DIPy_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -554.00056671; Eh | ||||
3-May-2023 | Py_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -247.74752514; Eh | ||||
3-May-2023 | 1_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -1263.56981978; Eh | ||||
3-May-2023 | TMSH_gas_ex34_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVQZ/C | -408.44696142; Eh | ||||
3-May-2023 | fluoride_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -99.45080702; Eh | ||||
3-May-2023 | hydride_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -0.48763959; Eh | ||||
3-May-2023 | fluoride_gas_ex34_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVQZ/C | -99.45080702; Eh | ||||
3-May-2023 | TMSH_gas_ex34_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -409.24631172; Eh |
Results 51-60 of 216 (Search time: 0.002 seconds).
Discover
Subject
- 216 Amides
- 216 Dications
- 216 Lewis acids
- 210 Carbocations
- 6 Carbodications
- 6 Cations
- 6 Organic chemistry
Calculation type
Method
- 109 DLPNO-CCSD(T)
- 101 DFT