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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jun-2019 | Mo-ts-6-7NH | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -2226.65650825; Eh | ||||
18-Mar-2019 | Adduct_Methyl_formanilide_ON | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2045.68671979; Eh | ||||
18-Mar-2019 | Protonation_with_diisopropyl-methylphenol | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -831.822106502; Eh | ||||
18-Mar-2019 | Protonation_with_urea | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -474.708428180; Eh | ||||
18-Mar-2019 | TBD | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -438.550622380; Eh | ||||
18-Mar-2019 | Fe_(PNP) | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -1605.65355412; Eh | ||||
18-Mar-2019 | Protonation_ax_with_Methyl_formanilide | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -842.094823435; Eh | ||||
18-Mar-2019 | Protonation_ax_with_formanilide | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -802.804636767; Eh | ||||
3-May-2023 | Ph2CBipy_chelated_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -990.37855679; Eh | ||||
3-May-2023 | Ph2CBipy_open_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -990.32430274; Eh |
Results 101-110 of 484 (Search time: 0.002 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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