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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Jul-2017 | /Methyl_substituent_(R=Me) TS0-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ; 6-31G(d) | -2233.75023057; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) TS1-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ; 6-31G(d) | -2233.80215972; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) TS0-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ; 6-31G(d) | -2194.42329742; Eh |
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