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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) TS9-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2194.51875261; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) TS5-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-31G(d) | -2194.48275227; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) TS8-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2194.50885356; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) TS4-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2194.48218140; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) TS2-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2194.47621540; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) TS3-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2194.47820123; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations I10-2-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.25626656; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations I2-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.25539714; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations TS6-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.28646072; Eh |
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