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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
9-Nov-2018 | /vacuum/complexes imidazolfecl3-bai | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1731.04819523; Eh | ||||
9-Nov-2018 | /vacuum/complexes piridinafecl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1753.00566309; Eh | ||||
9-Nov-2018 | /vacuum/complexes piridinafecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1753.12101109; Eh | ||||
9-Nov-2018 | /vacuum/complexes scnfecl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1995.85290586; Eh | ||||
9-Nov-2018 | /vacuum/complexes scnfecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1995.84762263; Eh | ||||
9-Nov-2018 | /vacuum/complexes ph3fecl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1847.82481559; Eh |
Results 721-730 of 1287 (Search time: 0.004 seconds).
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- 168 Homogeneous catalysis
- 106 Copper
- 104 Reaction mechanisms
- 90 DFT
- 74 Hydrogen transfer
- 74 Nitrene
- 74 Silicon
- 63 Halides
- 63 Nickel
- 63 Structure-activity relationships
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- 1287 Gaussian
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