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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) 3I0ad-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ; 6-31G(d) | -2233.75524633; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) I10-2-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2233.80814227; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) 3I8-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ; 6-31G(d) | -2233.81776636; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) I10-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2233.83840575; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) I11-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2233.85204465; Eh | ||||
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) I3-2-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2233.81690488; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) I3-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2233.82212634; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) I4-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2233.81265754; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) I7-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2233.85761942; Eh |
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