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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | A2-TS_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -798.52819983; Eh | ||||
30-Jun-2023 | DIDMAP_reduced_DSD-BLYP | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -687.28300433; Eh | ||||
30-Jun-2023 | DIDMAP_DSD-BLYP | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -687.17882385; Eh | ||||
3-May-2023 | A1-TS_optts_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization TS | DFT | - | -1514.08078724; Eh | ||||
3-May-2023 | A3-TS_optts_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1514.09069020; Eh | ||||
3-May-2023 | 1_gas_phase_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1266.26398030; Eh | ||||
3-May-2023 | A2-TS_optts_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization TS | DFT | - | -801.73316872; Eh | ||||
3-May-2023 | TMU_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -380.22800457; Eh | ||||
3-May-2023 | 6_Py_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -651.36291274; Eh | ||||
3-May-2023 | 7_Py_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -552.46488076; Eh |
Results 271-280 of 484 (Search time: 0.001 seconds).
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Subject
- 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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