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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_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 | A1_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1514.08992566; 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 | Py_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -246.78742226; Eh | ||||
3-May-2023 | TMS_cation_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -407.60784539; Eh | ||||
3-May-2023 | BCF-hydride_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -2199.23071779; Eh |
Results 31-40 of 161 (Search time: 0.001 seconds).
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Subject
- 120 Amides
- 120 Dications
- 41 Cations
- 41 Ion affinities
- 41 pKa values
- 41 Pyridine functionalization
Method
- 109 DLPNO-CCSD(T)
- 20 DFT