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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2019 | thf_onemetBb | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+G(D,P) SDD GEN | -3200.3852131; Eh | ||||
9-Nov-2018 | /vacuum/complexes omefecl3-bai | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1619.88585338; Eh | ||||
9-Nov-2018 | /vacuum/complexes ohfecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1120.25232745; Eh | ||||
4-Jan-2022 | /C-C_bond_formation/opt/Single_Points TS2_E_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3101.1405763; Eh | ||||
9-Nov-2018 | /vacuum/complexes shfecl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1903.60242096; Eh | ||||
9-Nov-2018 | /vacuum/complexes sfecl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1902.95111670; Eh | ||||
30-Apr-2019 | MECP_c4-c5_Cl_T | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -2858.5982028; Eh | ||||
9-Nov-2018 | /vacuum/complexes imidazolfecl3bai | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1730.93928300; Eh | ||||
9-Nov-2018 | /vacuum/complexes nme3fecl3-bai | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1679.32174453; Eh | ||||
9-Nov-2018 | /vacuum/complexes nh2fecl3bai | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1560.74166903; Eh |
Results 821-830 of 1468 (Search time: 0.003 seconds).
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- 176 Homogeneous catalysis
- 113 Copper
- 104 Reaction mechanisms
- 90 DFT
- 78 allylation
- 78 cobalt catalysis
- 78 Diastereoselectivity
- 74 Hydrogen transfer
- 74 Nitrene
- 74 Silicon
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