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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | C1_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -931.71740991; Eh | ||||
3-May-2023 | D1_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -935.51181090; Eh | ||||
3-May-2023 | DIDMAP_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -687.74890676; Eh | ||||
3-May-2023 | D1-TS_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -935.47590784; Eh | ||||
3-May-2023 | C1_MeCN_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -935.48771440; Eh | ||||
3-May-2023 | DIBipy-flip-TS_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -797.42299585; Eh | ||||
3-May-2023 | DIPy-rot-TS_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -551.79112863; Eh | ||||
3-May-2023 | 12_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -1308.63433420; Eh | ||||
3-May-2023 | 10a_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -395.98484455; Eh | ||||
3-May-2023 | DIBipy-chelation-TS_MeCN_optts | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization TS | DFT | - | -800.57989214; Eh |
Results 291-300 of 484 (Search time: 0.002 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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