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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_Bipy_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -900.34441225; Eh | ||||
3-May-2023 | 7_Bipy_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -801.29051186; Eh | ||||
3-May-2023 | DIBipy_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -800.34416912; Eh | ||||
3-May-2023 | 8_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -554.72716319; Eh | ||||
3-May-2023 | Py_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -247.74043487; Eh | ||||
3-May-2023 | 6_Bipy_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -897.03117127; Eh | ||||
3-May-2023 | DIBipy_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -797.41539178; Eh | ||||
3-May-2023 | 7_Bipy_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -798.14740805; Eh | ||||
3-May-2023 | DIDMAP_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -684.95459089; 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 |
Results 471-480 of 484 (Search time: 0.001 seconds).
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- 216 Dications
- 216 Lewis acids
- 210 Carbocations
- 185 Reaction mechanisms
- 177 Density functional calculations
- 177 Iron
- 151 Homogeneous catalysis
- 117 Cooperative effects
- 117 Metalation
- 117 Sodium
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