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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) I2-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2233.80860415; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) TS7-2-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2233.80774099; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) TS9-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2233.84245870; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) TS3-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2233.81243236; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) TS6-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2233.83977928; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) TS7-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2233.80726212; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) TS8-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2233.83788472; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) TS2-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2233.80836891; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) TS4-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2233.80567986; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) I3-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2194.48563438; Eh |
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