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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Sep-2020 | NCMe-SCN-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1835.84961405; Eh | ||||
30-Sep-2020 | Fe(Lcyc)(MeCN)2-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1477.41250925; Eh | ||||
30-Sep-2020 | Fe(Lcyc)(MeCN)-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1344.62976624; Eh | ||||
30-Sep-2020 | SCN-NCMe-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1835.84741748; Eh | ||||
30-Sep-2020 | Fe(Lcyc)-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1211.84450082; Eh | ||||
30-Sep-2020 | SCN-NCMe-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1835.84238893; Eh | ||||
30-Sep-2020 | NCS-NCMe-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1835.85113803; Eh | ||||
30-Sep-2020 | NCMe-SCN-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1835.84036168; Eh | ||||
30-Sep-2020 | mer_6coord_NCS-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1891.69420615; Eh | ||||
30-Sep-2020 | mer_6coord_SCN-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1891.68203831; Eh |
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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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