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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jan-2019 | /Migratory_Insertion TS-3-4x(exo) | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2095.692944; Eh | ||||
24-Jan-2019 | /Oxidative_addition-Halide_abstraction 1 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1644.4308787; Eh | ||||
24-Jan-2019 | /Oxidative_addition-Halide_abstraction 1x(prima) | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1329.7732566; Eh | ||||
24-Jan-2019 | /Migratory_Insertion 4x(exo) | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2095.7385754; Eh | ||||
24-Jan-2019 | /Oxidative_addition-Halide_abstraction 9 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2095.6514517; Eh | ||||
24-Jan-2019 | /Oxidative_addition-Halide_abstraction 1xx(prima) | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1959.0444102; Eh | ||||
24-Jan-2019 | /Oxidative_addition-Halide_abstraction TS1-3Ox_Add_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2095.6331232; Eh | ||||
24-Jan-2019 | /Oxidative_addition-Halide_abstraction 11 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1781.1100789; Eh | ||||
24-Jan-2019 | /Oxidative_addition-Halide_abstraction 3 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1781.1179749; Eh | ||||
24-Jan-2019 | /Migratory_Insertion TS-3-4x(endo) | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2095.6935927; Eh |
Results 31-40 of 43 (Search time: 0.002 seconds).