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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) I6-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2233.85204627; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) I5-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2233.80654139; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) 3I0ad-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ; 6-31G(d) | -2194.42346857; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) 3I1-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ; 6-31G(d) | -2194.48580334; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) 3I8-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ; 6-31G(d) | -2194.49637548; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) I3-2-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2194.48044599; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) I10-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2194.50962439; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) I11-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2194.52668736; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) I12-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2194.57526589; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) I2-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2194.49337919; Eh |
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